2-(1,1-dioxothian-4-yl)-7-methyl-9H-purin-8-one

C11H14N4O3S — CID 168861197

IUPAC2-(1,1-dioxothian-4-yl)-7-methyl-9H-purin-8-one
SMILESCn1c(=O)[nH]c2nc(C3CCS(=O)(=O)CC3)ncc21
InChIInChI=1S/C11H14N4O3S/c1-15-8-6-12-9(13-10(8)14-11(15)16)7-2-4-19(17,18)5-3-7/h6-7H,2-5H2,1H3,(H,12,13,14,16)
InChIKeyGKVCTIHGFORWSW-UHFFFAOYSA-N
MW282.32 g/mol
LogP-0.05
Rot. Bonds1

About 2-(1,1-dioxothian-4-yl)-7-methyl-9H-purin-8-one

2-(1,1-dioxothian-4-yl)-7-methyl-9H-purin-8-one (PubChem CID 168861197) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-7-methyl-9H-purin-8-one.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-7-methyl-9H-purin-8-one
PubChem CID168861197
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Name2-(1,1-dioxothian-4-yl)-7-methyl-9H-purin-8-one
SMILESCn1c(=O)[nH]c2nc(C3CCS(=O)(=O)CC3)ncc21
InChIInChI=1S/C11H14N4O3S/c1-15-8-6-12-9(13-10(8)14-11(15)16)7-2-4-19(17,18)5-3-7/h6-7H,2-5H2,1H3,(H,12,13,14,16)
InChIKeyGKVCTIHGFORWSW-UHFFFAOYSA-N
XLogP-0.05
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,1-dioxothian-4-yl)-7-methyl-9H-purin-8-one with MolForge

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Related Compounds

(3aR,6aS)-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide
CID 136585698
(3R)-3-cyclopropyl-N-(2-ethylpyrimidin-5-yl)-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 164637367
9-(propylsulfonimidoyl)-8H-purine-7-carboxamide
CID 134306019
9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-8-one
CID 141313276
9-(1,1-dioxothiolan-3-yl)-7H-purin-8-one
CID 141313281
9-(1,1-Dioxothiolan-3-yl)-7-methylpurin-8-one
CID 141313283
9-(1-methylsulfonylpiperidin-3-yl)-7H-purin-8-one
CID 141313284
9-[1-(2-methylpropylsulfonyl)piperidin-3-yl]-7H-purin-8-one
CID 141313296
9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one
CID 141313318
7-methyl-2-propylsulfinyl-9H-purin-8-one
CID 141503544
2-chloro-9-(1,1-dioxothian-4-yl)-7H-purin-8-one
CID 146275527
2-Chloro-9-(1,1-dioxothian-4-yl)-7-methylpurin-8-one
CID 146275545

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-7-methyl-9H-purin-8-one?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-7-methyl-9H-purin-8-one (CID 168861197) is 2-(1,1-dioxothian-4-yl)-7-methyl-9H-purin-8-one.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-7-methyl-9H-purin-8-one?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-7-methyl-9H-purin-8-one is Cn1c(=O)[nH]c2nc(C3CCS(=O)(=O)CC3)ncc21.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-7-methyl-9H-purin-8-one?
The InChIKey is GKVCTIHGFORWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-15-8-6-12-9(13-10(8)14-11(15)16)7-2-4-19(17,18)5-3-7/h6-7H,2-5H2,1H3,(H,12,13,14,16).
What are the key properties of 2-(1,1-dioxothian-4-yl)-7-methyl-9H-purin-8-one?
2-(1,1-dioxothian-4-yl)-7-methyl-9H-purin-8-one has a molecular weight of 282.32 g/mol, XLogP of -0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-7-methyl-9H-purin-8-one is sourced from PubChem (CID 168861197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).