9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1-methylpurine-6-thione

C12H16N4O4S — CID 86751120

IUPAC9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1-methylpurine-6-thione
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=S)n(C)cnc21
InChIInChI=1S/C12H16N4O4S/c1-15-4-14-10-7(12(15)21)13-5-16(10)11-9(19-2)8(18)6(3-17)20-11/h4-6,8-9,11,17-18H,3H2,1-2H3/t6-,8-,9-,11-/m1/s1
InChIKeyWFIAVIWRPYUBAS-PNHWDRBUSA-N
MW312.35 g/mol
LogP-0.24
Rot. Bonds3

About 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1-methylpurine-6-thione

9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1-methylpurine-6-thione (PubChem CID 86751120) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1-methylpurine-6-thione.

Molecular Properties

Compound Name9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1-methylpurine-6-thione
PubChem CID86751120
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1-methylpurine-6-thione
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=S)n(C)cnc21
InChIInChI=1S/C12H16N4O4S/c1-15-4-14-10-7(12(15)21)13-5-16(10)11-9(19-2)8(18)6(3-17)20-11/h4-6,8-9,11,17-18H,3H2,1-2H3/t6-,8-,9-,11-/m1/s1
InChIKeyWFIAVIWRPYUBAS-PNHWDRBUSA-N
XLogP-0.24
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136716934
9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione
CID 4257533
(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
CID 58940512
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]acetamide
CID 177270494
bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate
CID 71351377
(2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 15051918
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol
CID 91746290
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 155888907
[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypochlorite
CID 57013856
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(1-methoxyethoxy)oxolan-3-ol
CID 67529570

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1-methylpurine-6-thione?
The IUPAC name of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1-methylpurine-6-thione (CID 86751120) is 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1-methylpurine-6-thione.
What is the SMILES notation for 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1-methylpurine-6-thione?
The canonical SMILES for 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1-methylpurine-6-thione is CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=S)n(C)cnc21.
What is the InChIKey of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1-methylpurine-6-thione?
The InChIKey is WFIAVIWRPYUBAS-PNHWDRBUSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-15-4-14-10-7(12(15)21)13-5-16(10)11-9(19-2)8(18)6(3-17)20-11/h4-6,8-9,11,17-18H,3H2,1-2H3/t6-,8-,9-,11-/m1/s1.
What are the key properties of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1-methylpurine-6-thione?
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1-methylpurine-6-thione has a molecular weight of 312.35 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1-methylpurine-6-thione is sourced from PubChem (CID 86751120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).