3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one

C10H12N4O2S — CID 10264211

IUPAC3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one
SMILESO=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc[nH]c12
InChIInChI=1S/C10H12N4O2S/c15-9-7-8(12-5-11-7)14(10(17)13-9)4-6-2-1-3-16-6/h5-6H,1-4H2,(H,11,12)(H,13,15,17)/t6-/m1/s1
InChIKeyRSPDBEVKURKEII-ZCFIWIBFSA-N
MW252.30 g/mol
LogP0.96
Rot. Bonds2

About 3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one

3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one (PubChem CID 10264211) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one.

Molecular Properties

Compound Name3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one
PubChem CID10264211
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one
SMILESO=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc[nH]c12
InChIInChI=1S/C10H12N4O2S/c15-9-7-8(12-5-11-7)14(10(17)13-9)4-6-2-1-3-16-6/h5-6H,1-4H2,(H,11,12)(H,13,15,17)/t6-/m1/s1
InChIKeyRSPDBEVKURKEII-ZCFIWIBFSA-N
XLogP0.96
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one?
The IUPAC name of 3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one (CID 10264211) is 3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one.
What is the SMILES notation for 3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one?
The canonical SMILES for 3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one is O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc[nH]c12.
What is the InChIKey of 3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one?
The InChIKey is RSPDBEVKURKEII-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H12N4O2S/c15-9-7-8(12-5-11-7)14(10(17)13-9)4-6-2-1-3-16-6/h5-6H,1-4H2,(H,11,12)(H,13,15,17)/t6-/m1/s1.
What are the key properties of 3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one?
3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one has a molecular weight of 252.30 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one is sourced from PubChem (CID 10264211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).