7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione

C18H16ClN7O4S — CID 1239273

IUPAC7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione
SMILESCn1cnnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C18H16ClN7O4S/c1-23-7-20-22-17(23)31-16-21-14-13(15(27)25(3)18(28)24(14)2)26(16)6-9-4-11-12(5-10(9)19)30-8-29-11/h4-5,7H,6,8H2,1-3H3
InChIKeyXSJNPJCQFSAQSU-UHFFFAOYSA-N
MW461.89 g/mol
LogP1.14
Rot. Bonds4

About 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione

7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione (PubChem CID 1239273) has the molecular formula C18H16ClN7O4S and a molecular weight of 461.89 g/mol. Its IUPAC name is 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione
PubChem CID1239273
Molecular FormulaC18H16ClN7O4S
Molecular Weight461.89 g/mol
Exact Mass461.07
IUPAC Name7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione
SMILESCn1cnnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C18H16ClN7O4S/c1-23-7-20-22-17(23)31-16-21-14-13(15(27)25(3)18(28)24(14)2)26(16)6-9-4-11-12(5-10(9)19)30-8-29-11/h4-5,7H,6,8H2,1-3H3
InChIKeyXSJNPJCQFSAQSU-UHFFFAOYSA-N
XLogP1.14
TPSA110.99 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.89
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione?
The IUPAC name of 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione (CID 1239273) is 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione.
What is the SMILES notation for 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione?
The canonical SMILES for 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione is Cn1cnnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione?
The InChIKey is XSJNPJCQFSAQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O4S/c1-23-7-20-22-17(23)31-16-21-14-13(15(27)25(3)18(28)24(14)2)26(16)6-9-4-11-12(5-10(9)19)30-8-29-11/h4-5,7H,6,8H2,1-3H3.
What are the key properties of 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione?
7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione has a molecular weight of 461.89 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione is sourced from PubChem (CID 1239273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).