9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione

C11H14N4O4S — CID 4257533

IUPAC9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione
SMILESCOC1C(O)C(CO)OC1n1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C11H14N4O4S/c1-18-8-7(17)5(2-16)19-11(8)15-4-14-6-9(15)12-3-13-10(6)20/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,20)
InChIKeySOROVCDOYSTJKB-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.25
Rot. Bonds3

About 9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione

9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione (PubChem CID 4257533) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is 9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione.

Molecular Properties

Compound Name9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione
PubChem CID4257533
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione
SMILESCOC1C(O)C(CO)OC1n1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C11H14N4O4S/c1-18-8-7(17)5(2-16)19-11(8)15-4-14-6-9(15)12-3-13-10(6)20/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,20)
InChIKeySOROVCDOYSTJKB-UHFFFAOYSA-N
XLogP-0.25
TPSA105.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 95162594
9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136716934
9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-purine-6-thione
CID 51404017
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1-methylpurine-6-thione
CID 86751120
[3,4-diacetyloxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 3990558
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 20765491
9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 14654356
9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione
CID 88796338
[4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 3922245
9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione
CID 3000449
4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 77227669
2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 7458589

Frequently Asked Questions

What is the IUPAC name of 9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione?
The IUPAC name of 9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione (CID 4257533) is 9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione.
What is the SMILES notation for 9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione?
The canonical SMILES for 9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione is COC1C(O)C(CO)OC1n1cnc2c(=S)nc[nH]c21.
What is the InChIKey of 9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione?
The InChIKey is SOROVCDOYSTJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-18-8-7(17)5(2-16)19-11(8)15-4-14-6-9(15)12-3-13-10(6)20/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,20).
What are the key properties of 9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione?
9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione has a molecular weight of 298.32 g/mol, XLogP of -0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione is sourced from PubChem (CID 4257533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).