2-amino-9-(2-amino-6-sulfanylidene-3H-purin-9-yl)-1H-purin-6-one

C10H8N10OS — CID 135980838

IUPAC2-amino-9-(2-amino-6-sulfanylidene-3H-purin-9-yl)-1H-purin-6-one
SMILESNc1nc2c(ncn2-n2cnc3c(=S)nc(N)[nH]c32)c(=O)[nH]1
InChIInChI=1S/C10H8N10OS/c11-9-15-5-3(7(21)17-9)13-1-19(5)20-2-14-4-6(20)16-10(12)18-8(4)22/h1-2H,(H3,11,15,17,21)(H3,12,16,18,22)
InChIKeyQGTCONKPXPMULJ-UHFFFAOYSA-N
MW316.31 g/mol
LogP-0.60
Rot. Bonds1

About 2-amino-9-(2-amino-6-sulfanylidene-3H-purin-9-yl)-1H-purin-6-one

2-amino-9-(2-amino-6-sulfanylidene-3H-purin-9-yl)-1H-purin-6-one (PubChem CID 135980838) has the molecular formula C10H8N10OS and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-amino-9-(2-amino-6-sulfanylidene-3H-purin-9-yl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(2-amino-6-sulfanylidene-3H-purin-9-yl)-1H-purin-6-one
PubChem CID135980838
Molecular FormulaC10H8N10OS
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC Name2-amino-9-(2-amino-6-sulfanylidene-3H-purin-9-yl)-1H-purin-6-one
SMILESNc1nc2c(ncn2-n2cnc3c(=S)nc(N)[nH]c32)c(=O)[nH]1
InChIInChI=1S/C10H8N10OS/c11-9-15-5-3(7(21)17-9)13-1-19(5)20-2-14-4-6(20)16-10(12)18-8(4)22/h1-2H,(H3,11,15,17,21)(H3,12,16,18,22)
InChIKeyQGTCONKPXPMULJ-UHFFFAOYSA-N
XLogP-0.60
TPSA162.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 2-amino-9-(2-amino-6-sulfanylidene-3H-purin-9-yl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-(2-amino-6-sulfanylidene-3H-purin-9-yl)-1H-purin-6-one (CID 135980838) is 2-amino-9-(2-amino-6-sulfanylidene-3H-purin-9-yl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(2-amino-6-sulfanylidene-3H-purin-9-yl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(2-amino-6-sulfanylidene-3H-purin-9-yl)-1H-purin-6-one is Nc1nc2c(ncn2-n2cnc3c(=S)nc(N)[nH]c32)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-(2-amino-6-sulfanylidene-3H-purin-9-yl)-1H-purin-6-one?
The InChIKey is QGTCONKPXPMULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N10OS/c11-9-15-5-3(7(21)17-9)13-1-19(5)20-2-14-4-6(20)16-10(12)18-8(4)22/h1-2H,(H3,11,15,17,21)(H3,12,16,18,22).
What are the key properties of 2-amino-9-(2-amino-6-sulfanylidene-3H-purin-9-yl)-1H-purin-6-one?
2-amino-9-(2-amino-6-sulfanylidene-3H-purin-9-yl)-1H-purin-6-one has a molecular weight of 316.31 g/mol, XLogP of -0.60, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2-amino-6-sulfanylidene-3H-purin-9-yl)-1H-purin-6-one is sourced from PubChem (CID 135980838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).