3-methyl-9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)purine-2,6-dione

C11H8N8O3S — CID 91003226

IUPAC3-methyl-9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2ncn(-n3cnc4c(=O)[nH]c(=S)[nH]c43)c21
InChIInChI=1S/C11H8N8O3S/c1-17-9-5(8(21)16-11(17)22)13-3-19(9)18-2-12-4-6(18)14-10(23)15-7(4)20/h2-3H,1H3,(H,16,21,22)(H2,14,15,20,23)
InChIKeyHAYAFNFUYAEGCO-UHFFFAOYSA-N
MW332.31 g/mol
LogP-1.17
Rot. Bonds1

About 3-methyl-9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)purine-2,6-dione

3-methyl-9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)purine-2,6-dione (PubChem CID 91003226) has the molecular formula C11H8N8O3S and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-methyl-9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)purine-2,6-dione
PubChem CID91003226
Molecular FormulaC11H8N8O3S
Molecular Weight332.31 g/mol
Exact Mass332.04
IUPAC Name3-methyl-9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2ncn(-n3cnc4c(=O)[nH]c(=S)[nH]c43)c21
InChIInChI=1S/C11H8N8O3S/c1-17-9-5(8(21)16-11(17)22)13-3-19(9)18-2-12-4-6(18)14-10(23)15-7(4)20/h2-3H,1H3,(H,16,21,22)(H2,14,15,20,23)
InChIKeyHAYAFNFUYAEGCO-UHFFFAOYSA-N
XLogP-1.17
TPSA139.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-methyl-9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)purine-2,6-dione?
The IUPAC name of 3-methyl-9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)purine-2,6-dione (CID 91003226) is 3-methyl-9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)purine-2,6-dione?
The canonical SMILES for 3-methyl-9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2ncn(-n3cnc4c(=O)[nH]c(=S)[nH]c43)c21.
What is the InChIKey of 3-methyl-9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)purine-2,6-dione?
The InChIKey is HAYAFNFUYAEGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N8O3S/c1-17-9-5(8(21)16-11(17)22)13-3-19(9)18-2-12-4-6(18)14-10(23)15-7(4)20/h2-3H,1H3,(H,16,21,22)(H2,14,15,20,23).
What are the key properties of 3-methyl-9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)purine-2,6-dione?
3-methyl-9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)purine-2,6-dione has a molecular weight of 332.31 g/mol, XLogP of -1.17, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)purine-2,6-dione is sourced from PubChem (CID 91003226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).