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

C11H13ClN4O3S — CID 146275545

IUPAC2-chloro-9-(1,1-dioxothian-4-yl)-7-methylpurin-8-one
SMILESCn1c(=O)n(C2CCS(=O)(=O)CC2)c2nc(Cl)ncc21
InChIInChI=1S/C11H13ClN4O3S/c1-15-8-6-13-10(12)14-9(8)16(11(15)17)7-2-4-20(18,19)5-3-7/h6-7H,2-5H2,1H3
InChIKeyJZWICVYWXCSPAX-UHFFFAOYSA-N
MW316.77 g/mol
LogP0.53
Rot. Bonds1

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

2-chloro-9-(1,1-dioxothian-4-yl)-7-methylpurin-8-one (PubChem CID 146275545) has the molecular formula C11H13ClN4O3S and a molecular weight of 316.77 g/mol. Its IUPAC name is 2-chloro-9-(1,1-dioxothian-4-yl)-7-methylpurin-8-one.

Molecular Properties

Compound Name2-chloro-9-(1,1-dioxothian-4-yl)-7-methylpurin-8-one
PubChem CID146275545
Molecular FormulaC11H13ClN4O3S
Molecular Weight316.77 g/mol
Exact Mass316.04
IUPAC Name2-chloro-9-(1,1-dioxothian-4-yl)-7-methylpurin-8-one
SMILESCn1c(=O)n(C2CCS(=O)(=O)CC2)c2nc(Cl)ncc21
InChIInChI=1S/C11H13ClN4O3S/c1-15-8-6-13-10(12)14-9(8)16(11(15)17)7-2-4-20(18,19)5-3-7/h6-7H,2-5H2,1H3
InChIKeyJZWICVYWXCSPAX-UHFFFAOYSA-N
XLogP0.53
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-(1,1-dioxothian-4-yl)-7-methylpurin-8-one?
The IUPAC name of 2-chloro-9-(1,1-dioxothian-4-yl)-7-methylpurin-8-one (CID 146275545) is 2-chloro-9-(1,1-dioxothian-4-yl)-7-methylpurin-8-one.
What is the SMILES notation for 2-chloro-9-(1,1-dioxothian-4-yl)-7-methylpurin-8-one?
The canonical SMILES for 2-chloro-9-(1,1-dioxothian-4-yl)-7-methylpurin-8-one is Cn1c(=O)n(C2CCS(=O)(=O)CC2)c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-9-(1,1-dioxothian-4-yl)-7-methylpurin-8-one?
The InChIKey is JZWICVYWXCSPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O3S/c1-15-8-6-13-10(12)14-9(8)16(11(15)17)7-2-4-20(18,19)5-3-7/h6-7H,2-5H2,1H3.
What are the key properties of 2-chloro-9-(1,1-dioxothian-4-yl)-7-methylpurin-8-one?
2-chloro-9-(1,1-dioxothian-4-yl)-7-methylpurin-8-one has a molecular weight of 316.77 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-(1,1-dioxothian-4-yl)-7-methylpurin-8-one is sourced from PubChem (CID 146275545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).