10705
  -OEChem-02210614342D

 66 68  0     1  0  0  0  0  0999 V2000
   10.9528    2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8189   -3.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    2.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8189   -2.3683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8907   -0.3683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8189   -0.3683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6849   -1.8683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9771   -0.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6849   -0.8683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3080   -0.0319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8080    0.8341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9528   -0.8683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9528    1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8189    0.6317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.7477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528   -3.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5509   -2.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -1.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5509   -0.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -0.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887   -1.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7208   -0.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    4.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    2.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0868    0.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887   -0.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7208   -1.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528   -1.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    0.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -0.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0868   -0.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -1.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4887   -0.8683    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    9.2208   -0.8683    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.5728    2.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528    2.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3328    2.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.8306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    1.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -3.9509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4295   -3.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -1.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552   -1.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819   -2.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106   -0.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819   -0.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849   -2.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -1.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2218   -1.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858   -0.6107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    0.8666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528   -0.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    3.9718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3558    0.9417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528   -4.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5509   -2.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   -1.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0879   -0.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -0.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987   -2.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0308    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  2 43  1  0  0  0  0
  3 20  1  0  0  0  0
  3 44  1  0  0  0  0
  8  4  1  1  0  0  0
  4 21  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  9  5  1  6  0  0  0
  5 35  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 29  2  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 49  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 50  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  6  0  0  0
 10 51  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  6  0  0  0
 11 52  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  1  0  0  0
 12 53  1  0  0  0  0
 13 24  1  1  0  0  0
 13 54  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  1  0  0  0
 14 55  1  0  0  0  0
 15 20  1  6  0  0  0
 15 34  1  0  0  0  0
 15 56  1  0  0  0  0
 16 33  1  0  0  0  0
 16 36  1  1  0  0  0
 16 57  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  2  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 38  1  0  0  0  0
 26 65  1  0  0  0  0
 27 39  1  0  0  0  0
 27 66  1  0  0  0  0
 31 38  2  0  0  0  0
 32 39  2  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
10705

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQM+e+AAAAAAAAAAAAAAAAAAIAEAQCQAAAAAAAAAAAAAHgAAACAIEADxPAgACAMHgBAHwANWIUCIAICAUAACAAAIgAAIEJNAAACAAAIPAEAPAJciFw9w8MEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hydroxy-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy]phosphinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hydroxy-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy]phosphinic acid

> <PUBCHEM_IUPAC_NAME>
[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxy-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphinic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxy-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphinic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hydroxy-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy]phosphinic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16+/m1/s1/f/h18-19,29,31H

> <PUBCHEM_CACTVS_XLOGP>
-6.791

> <PUBCHEM_OPENEYE_MF>
C17H27N3O17P2

> <PUBCHEM_OPENEYE_MW>
607.354

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
300.41

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_SUBSTANCE_ID>
154007

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000528041

> <PUBCHEM_SUBSTANCE_SYNONYM>
16426-39-4
28508-02-3
528-04-1
5547-44-4
83332-40-5
URIDINE DIPHOSPHATE N-ACETYLGLUCOSAMINE
Udp acetylglucosamine
Udpgnac
Uridine 5'-(trihydrogen diphosphate), P'-(2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl) ester
Uridine diphosphate-N-acetylglucosamine
Uridine diphospho-N-acetylglucosamine
Uridine pyrophosphoacetylglucosamine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
16426-39-4
28508-02-3
528-04-1
5547-44-4
83332-40-5

> <PUBCHEM_XREF_EXT_ID>
000528041

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000528041

> <PUBCHEM_CID_ASSOCIATIONS>
10705  1

> <PUBCHEM_BONDANNOTATIONS>
10  19  6
11  22  6
12  23  5
13  24  5
14  25  5
15  20  6
16  36  5
2  3  8
2  6  8
3  20  8
8  4  5
9  5  6
6  18  8
7  18  8
7  20  8

$$$$