1,3-dimethyl-8-(oxolan-2-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one

C12H16N4O2S2 — CID 3034550

IUPAC1,3-dimethyl-8-(oxolan-2-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SCC3CCCO3)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)
InChIKeySXLIZCRHKYNSMR-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.60
Rot. Bonds3

About 1,3-dimethyl-8-(oxolan-2-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one

1,3-dimethyl-8-(oxolan-2-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one (PubChem CID 3034550) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 1,3-dimethyl-8-(oxolan-2-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-8-(oxolan-2-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
PubChem CID3034550
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name1,3-dimethyl-8-(oxolan-2-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SCC3CCCO3)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)
InChIKeySXLIZCRHKYNSMR-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(oxolan-2-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 1,3-dimethyl-8-(oxolan-2-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one (CID 3034550) is 1,3-dimethyl-8-(oxolan-2-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 1,3-dimethyl-8-(oxolan-2-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 1,3-dimethyl-8-(oxolan-2-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one is Cn1c(=S)c2[nH]c(SCC3CCCO3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-(oxolan-2-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
The InChIKey is SXLIZCRHKYNSMR-UHFFFAOYSA-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).
What are the key properties of 1,3-dimethyl-8-(oxolan-2-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
1,3-dimethyl-8-(oxolan-2-ylmethylsulfanyl)-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-(oxolan-2-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 3034550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).