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

C10H11ClN4O3S — CID 146275527

IUPAC2-chloro-9-(1,1-dioxothian-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(Cl)nc2n1C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H11ClN4O3S/c11-9-12-5-7-8(14-9)15(10(16)13-7)6-1-3-19(17,18)4-2-6/h5-6H,1-4H2,(H,13,16)
InChIKeyIAOPWIZDFBZIPM-UHFFFAOYSA-N
MW302.74 g/mol
LogP0.52
Rot. Bonds1

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

2-chloro-9-(1,1-dioxothian-4-yl)-7H-purin-8-one (PubChem CID 146275527) has the molecular formula C10H11ClN4O3S and a molecular weight of 302.74 g/mol. Its IUPAC name is 2-chloro-9-(1,1-dioxothian-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-chloro-9-(1,1-dioxothian-4-yl)-7H-purin-8-one
PubChem CID146275527
Molecular FormulaC10H11ClN4O3S
Molecular Weight302.74 g/mol
Exact Mass302.02
IUPAC Name2-chloro-9-(1,1-dioxothian-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(Cl)nc2n1C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H11ClN4O3S/c11-9-12-5-7-8(14-9)15(10(16)13-7)6-1-3-19(17,18)4-2-6/h5-6H,1-4H2,(H,13,16)
InChIKeyIAOPWIZDFBZIPM-UHFFFAOYSA-N
XLogP0.52
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-Chloropyrimidin-4-yl)octahydrothieno [3,4-b]pyrazine 6,6-dioxide
CID 132892148
N,N-dimethyl-3-(8-oxo-7H-purin-9-yl)piperidine-1-sulfonamide
CID 53181145
2-Chloro-9-(1-ethyl-propyl)-7,9-dihydro-purin-8-one
CID 58015786
2-[(2-oxo-1H-pyridin-3-yl)amino]-9-(1-oxothian-4-yl)-7H-purin-8-one
CID 71061332
2-Chloro-7-methyl-9-piperidin-4-ylpurin-8-one
CID 86653458
2-Chloro-9-isopropyl-7,9-dihydro-8H-purin-8-one
CID 86653465
9-(propylsulfonimidoyl)-8H-purine-7-carboxamide
CID 134306019
2-Propylsulfinyl-7,9-dihydropurin-8-one
CID 140797963
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-(1,1-dioxothian-4-yl)-7H-purin-8-one?
The IUPAC name of 2-chloro-9-(1,1-dioxothian-4-yl)-7H-purin-8-one (CID 146275527) is 2-chloro-9-(1,1-dioxothian-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-chloro-9-(1,1-dioxothian-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-chloro-9-(1,1-dioxothian-4-yl)-7H-purin-8-one is O=c1[nH]c2cnc(Cl)nc2n1C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-chloro-9-(1,1-dioxothian-4-yl)-7H-purin-8-one?
The InChIKey is IAOPWIZDFBZIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O3S/c11-9-12-5-7-8(14-9)15(10(16)13-7)6-1-3-19(17,18)4-2-6/h5-6H,1-4H2,(H,13,16).
What are the key properties of 2-chloro-9-(1,1-dioxothian-4-yl)-7H-purin-8-one?
2-chloro-9-(1,1-dioxothian-4-yl)-7H-purin-8-one has a molecular weight of 302.74 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-(1,1-dioxothian-4-yl)-7H-purin-8-one is sourced from PubChem (CID 146275527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).