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

C9H13N5OS2 — CID 3034555

IUPAC8-(2-aminoethylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SCCN)nc2n(C)c1=O
InChIInChI=1S/C9H13N5OS2/c1-13-6-5(7(16)14(2)9(13)15)11-8(12-6)17-4-3-10/h3-4,10H2,1-2H3,(H,11,12)
InChIKeyOHAMGOXGOKLILR-UHFFFAOYSA-N
MW271.37 g/mol
LogP0.38
Rot. Bonds3

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

8-(2-aminoethylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one (PubChem CID 3034555) has the molecular formula C9H13N5OS2 and a molecular weight of 271.37 g/mol. Its IUPAC name is 8-(2-aminoethylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name8-(2-aminoethylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
PubChem CID3034555
Molecular FormulaC9H13N5OS2
Molecular Weight271.37 g/mol
Exact Mass271.06
IUPAC Name8-(2-aminoethylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SCCN)nc2n(C)c1=O
InChIInChI=1S/C9H13N5OS2/c1-13-6-5(7(16)14(2)9(13)15)11-8(12-6)17-4-3-10/h3-4,10H2,1-2H3,(H,11,12)
InChIKeyOHAMGOXGOKLILR-UHFFFAOYSA-N
XLogP0.38
TPSA81.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 50.38
H-Bond Donors ≤ 52
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 8-(2-aminoethylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 8-(2-aminoethylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one (CID 3034555) is 8-(2-aminoethylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 8-(2-aminoethylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 8-(2-aminoethylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one is Cn1c(=S)c2[nH]c(SCCN)nc2n(C)c1=O.
What is the InChIKey of 8-(2-aminoethylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The InChIKey is OHAMGOXGOKLILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS2/c1-13-6-5(7(16)14(2)9(13)15)11-8(12-6)17-4-3-10/h3-4,10H2,1-2H3,(H,11,12).
What are the key properties of 8-(2-aminoethylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
8-(2-aminoethylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one has a molecular weight of 271.37 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 3034555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).