2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid

C18H17ClN4O6S — CID 2898343

IUPAC2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
SMILESCC(Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cc2c(cc1Cl)OCO2)C(=O)O
InChIInChI=1S/C18H17ClN4O6S/c1-8(16(25)26)30-17-20-14-13(15(24)22(3)18(27)21(14)2)23(17)6-9-4-11-12(5-10(9)19)29-7-28-11/h4-5,8H,6-7H2,1-3H3,(H,25,26)
InChIKeyJYJNZKIFIWSZOD-UHFFFAOYSA-N
MW452.88 g/mol
LogP1.43
Rot. Bonds5

About 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid

2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid (PubChem CID 2898343) has the molecular formula C18H17ClN4O6S and a molecular weight of 452.88 g/mol. Its IUPAC name is 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
PubChem CID2898343
Molecular FormulaC18H17ClN4O6S
Molecular Weight452.88 g/mol
Exact Mass452.06
IUPAC Name2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
SMILESCC(Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cc2c(cc1Cl)OCO2)C(=O)O
InChIInChI=1S/C18H17ClN4O6S/c1-8(16(25)26)30-17-20-14-13(15(24)22(3)18(27)21(14)2)23(17)6-9-4-11-12(5-10(9)19)29-7-28-11/h4-5,8H,6-7H2,1-3H3,(H,25,26)
InChIKeyJYJNZKIFIWSZOD-UHFFFAOYSA-N
XLogP1.43
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.88
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid 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

CID 1345840
CID 1345840
CID 9827093
CID 9827093
CID 656070
CID 656070
CID 1271699
CID 1271699
CID 1348125
CID 1348125
CID 657745
CID 657745
CID 1083121
CID 1083121
CID 1083159
CID 1083159
CID 1239273
CID 1239273
CID 3834831
CID 3834831
CID 9828738
CID 9828738
CID 9845708
CID 9845708

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid?
The IUPAC name of 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid (CID 2898343) is 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid is CC(Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cc2c(cc1Cl)OCO2)C(=O)O.
What is the InChIKey of 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid?
The InChIKey is JYJNZKIFIWSZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O6S/c1-8(16(25)26)30-17-20-14-13(15(24)22(3)18(27)21(14)2)23(17)6-9-4-11-12(5-10(9)19)29-7-28-11/h4-5,8H,6-7H2,1-3H3,(H,25,26).
What are the key properties of 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid?
2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid has a molecular weight of 452.88 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid is sourced from PubChem (CID 2898343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).