9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione

C10H12N4O2S — CID 14654356

IUPAC9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
SMILESOCC1CCC(n2cnc3c(=S)nc[nH]c32)O1
InChIInChI=1S/C10H12N4O2S/c15-3-6-1-2-7(16-6)14-5-13-8-9(14)11-4-12-10(8)17/h4-7,15H,1-3H2,(H,11,12,17)
InChIKeyOTMDHMUDOABXMY-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.16
Rot. Bonds2

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

9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione (PubChem CID 14654356) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione.

Molecular Properties

Compound Name9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
PubChem CID14654356
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
SMILESOCC1CCC(n2cnc3c(=S)nc[nH]c32)O1
InChIInChI=1S/C10H12N4O2S/c15-3-6-1-2-7(16-6)14-5-13-8-9(14)11-4-12-10(8)17/h4-7,15H,1-3H2,(H,11,12,17)
InChIKeyOTMDHMUDOABXMY-UHFFFAOYSA-N
XLogP1.16
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione
CID 3000449
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
9-[(2S)-oxolan-2-yl]-3H-purine-6-thione
CID 38989191
9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 95162594
9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione
CID 4257533
9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione
CID 88796338
3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 10037092
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
1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazole-4,6-diol
CID 54267379
[(2S,5S)-5-(6-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 67868000
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
1-[5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-g]quinazolin-8-one
CID 142256542

Frequently Asked Questions

What is the IUPAC name of 9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
The IUPAC name of 9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione (CID 14654356) is 9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione.
What is the SMILES notation for 9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
The canonical SMILES for 9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione is OCC1CCC(n2cnc3c(=S)nc[nH]c32)O1.
What is the InChIKey of 9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
The InChIKey is OTMDHMUDOABXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c15-3-6-1-2-7(16-6)14-5-13-8-9(14)11-4-12-10(8)17/h4-7,15H,1-3H2,(H,11,12,17).
What are the key properties of 9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione?
9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione has a molecular weight of 252.30 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione is sourced from PubChem (CID 14654356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).