439155
  -OEChem-04260609302D

 46 48  0     1  0  0  0  0  0999 V2000
    5.3548    1.2890    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -2.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523   -0.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735    5.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0587    4.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    4.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.9731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105    3.9342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0474    2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178    2.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.0226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917   -0.4045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9405   -1.7152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9423   -0.7152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0809    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -4.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -2.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -0.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892    6.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170    3.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    4.7338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199    4.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    2.7299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995    1.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    3.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    2.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    1.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    0.2569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -2.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -0.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -1.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -0.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
 19  2  1  1  0  0  0
  2 27  1  0  0  0  0
 20  3  1  1  0  0  0
  3 28  1  0  0  0  0
  4 21  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 21  2  0  0  0  0
 13  7  1  6  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 22  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
 17  9  1  6  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 22  1  0  0  0  0
 11 26  2  0  0  0  0
 12 23  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 18 16  1  6  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
439155

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCAAACDzl1waF+L9MFgioAQbxbACAgC0RELABUKGoVBCDWBJgyEAeRAgPEALzACDwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylthio]butanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfanyl]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfanyl]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylthio]butanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1/f/h23H,16H2

> <PUBCHEM_CACTVS_XLOGP>
-3.234

> <PUBCHEM_CACTVS_EXACT_MASS>
384.122

> <PUBCHEM_OPENEYE_MF>
C14H20N6O5S

> <PUBCHEM_OPENEYE_MW>
384.412

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CSCCC(C(=O)O)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@H]([C@@H](O3)CSCC[C@@H](C(=O)O)N)O)O

> <PUBCHEM_CACTVS_TPSA>
182.63

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
384.122

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
3862936

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
075899148

> <PUBCHEM_SUBSTANCE_SYNONYM>
75899-14-8
BRN 5166233
D-Ribitol, 5-S-(3-amino-3-carboxypropyl)-1-C-(7-amino-1H-pyrazolo(4,3-d)pyrimidin-3-yl)-1,4-anhydro-5-thio-, (1S,5(S))-
Formycinylhomocysteine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
75899-14-8

> <PUBCHEM_XREF_EXT_ID>
075899148

> <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=075899148

> <PUBCHEM_CID_ASSOCIATIONS>
439155  1

> <PUBCHEM_BONDANNOTATIONS>
10  24  8
10  25  8
11  22  8
11  26  8
12  23  8
12  26  8
18  16  6
19  2  5
22  24  8
23  24  8
20  3  5
13  7  6
17  9  6
9  23  8
9  25  8

$$$$