1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one

C12H16N4O2S2 — CID 98170604

IUPAC1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SC[C@@H]3CCCO3)nc2n(C)c1=O
InChIInChI=1S/C12H16N4O2S2/c1-15-9-8(10(19)16(2)12(15)17)13-11(14-9)20-6-7-4-3-5-18-7/h7H,3-6H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeySXLIZCRHKYNSMR-ZETCQYMHSA-N
MW312.42 g/mol
LogP1.60
Rot. Bonds3

About 1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one

1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one (PubChem CID 98170604) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one
PubChem CID98170604
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SC[C@@H]3CCCO3)nc2n(C)c1=O
InChIInChI=1S/C12H16N4O2S2/c1-15-9-8(10(19)16(2)12(15)17)13-11(14-9)20-6-7-4-3-5-18-7/h7H,3-6H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeySXLIZCRHKYNSMR-ZETCQYMHSA-N
XLogP1.60
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one with MolForge

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Related Compounds

2-(oxolan-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135537400
3-(2-methoxyethyl)-1-methyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one
CID 155704930
8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 44722449
2-[[(2S)-oxan-2-yl]methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 30764923
1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione
CID 3819701
4-benzyl-5-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-1H-imidazole
CID 29435354
5-methyl-3-[2-(oxolan-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138282
1,3,7-trimethyl-2,4-dioxo-N-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidine-5-carboxamide
CID 53007734
5-(oxolan-2-ylmethylsulfanyl)-2H-tetrazole
CID 130639077
3-(oxolan-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 4257341
1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione
CID 91650442
8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
CID 165004518

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one (CID 98170604) is 1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one is Cn1c(=S)c2[nH]c(SC[C@@H]3CCCO3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one?
The InChIKey is SXLIZCRHKYNSMR-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-15-9-8(10(19)16(2)12(15)17)13-11(14-9)20-6-7-4-3-5-18-7/h7H,3-6H2,1-2H3,(H,13,14)/t7-/m0/s1.
What are the key properties of 1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one?
1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one has a molecular weight of 312.42 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 98170604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).