2-chloro-7-methyl-9-(1-oxothian-4-yl)purin-8-one

C11H13ClN4O2S — CID 175370499

IUPAC2-chloro-7-methyl-9-(1-oxothian-4-yl)purin-8-one
SMILESCn1c(=O)n(C2CCS(=O)CC2)c2nc(Cl)ncc21
InChIInChI=1S/C11H13ClN4O2S/c1-15-8-6-13-10(12)14-9(8)16(11(15)17)7-2-4-19(18)5-3-7/h6-7H,2-5H2,1H3
InChIKeyRZLNSDYNKQEZBA-UHFFFAOYSA-N
MW300.77 g/mol
LogP0.87
Rot. Bonds1

About 2-chloro-7-methyl-9-(1-oxothian-4-yl)purin-8-one

2-chloro-7-methyl-9-(1-oxothian-4-yl)purin-8-one (PubChem CID 175370499) has the molecular formula C11H13ClN4O2S and a molecular weight of 300.77 g/mol. Its IUPAC name is 2-chloro-7-methyl-9-(1-oxothian-4-yl)purin-8-one.

Molecular Properties

Compound Name2-chloro-7-methyl-9-(1-oxothian-4-yl)purin-8-one
PubChem CID175370499
Molecular FormulaC11H13ClN4O2S
Molecular Weight300.77 g/mol
Exact Mass300.04
IUPAC Name2-chloro-7-methyl-9-(1-oxothian-4-yl)purin-8-one
SMILESCn1c(=O)n(C2CCS(=O)CC2)c2nc(Cl)ncc21
InChIInChI=1S/C11H13ClN4O2S/c1-15-8-6-13-10(12)14-9(8)16(11(15)17)7-2-4-19(18)5-3-7/h6-7H,2-5H2,1H3
InChIKeyRZLNSDYNKQEZBA-UHFFFAOYSA-N
XLogP0.87
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-9-(1-oxothian-4-yl)purin-8-one?
The IUPAC name of 2-chloro-7-methyl-9-(1-oxothian-4-yl)purin-8-one (CID 175370499) is 2-chloro-7-methyl-9-(1-oxothian-4-yl)purin-8-one.
What is the SMILES notation for 2-chloro-7-methyl-9-(1-oxothian-4-yl)purin-8-one?
The canonical SMILES for 2-chloro-7-methyl-9-(1-oxothian-4-yl)purin-8-one is Cn1c(=O)n(C2CCS(=O)CC2)c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-7-methyl-9-(1-oxothian-4-yl)purin-8-one?
The InChIKey is RZLNSDYNKQEZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2S/c1-15-8-6-13-10(12)14-9(8)16(11(15)17)7-2-4-19(18)5-3-7/h6-7H,2-5H2,1H3.
What are the key properties of 2-chloro-7-methyl-9-(1-oxothian-4-yl)purin-8-one?
2-chloro-7-methyl-9-(1-oxothian-4-yl)purin-8-one has a molecular weight of 300.77 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-9-(1-oxothian-4-yl)purin-8-one is sourced from PubChem (CID 175370499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).