3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid

C11H12N4O6 — CID 140574043

IUPAC3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid
SMILESCn1c(=O)n(C(CC(=O)O)CC(=O)O)c(=O)c2[nH]cnc21
InChIInChI=1S/C11H12N4O6/c1-14-9-8(12-4-13-9)10(20)15(11(14)21)5(2-6(16)17)3-7(18)19/h4-5H,2-3H2,1H3,(H,12,13)(H,16,17)(H,18,19)
InChIKeyFSICTBJWXYVNCY-UHFFFAOYSA-N
MW296.24 g/mol
LogP-1.09
Rot. Bonds5

About 3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid

3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid (PubChem CID 140574043) has the molecular formula C11H12N4O6 and a molecular weight of 296.24 g/mol. Its IUPAC name is 3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid.

Molecular Properties

Compound Name3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid
PubChem CID140574043
Molecular FormulaC11H12N4O6
Molecular Weight296.24 g/mol
Exact Mass296.08
IUPAC Name3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid
SMILESCn1c(=O)n(C(CC(=O)O)CC(=O)O)c(=O)c2[nH]cnc21
InChIInChI=1S/C11H12N4O6/c1-14-9-8(12-4-13-9)10(20)15(11(14)21)5(2-6(16)17)3-7(18)19/h4-5H,2-3H2,1H3,(H,12,13)(H,16,17)(H,18,19)
InChIKeyFSICTBJWXYVNCY-UHFFFAOYSA-N
XLogP-1.09
TPSA147.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid?
The IUPAC name of 3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid (CID 140574043) is 3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid.
What is the SMILES notation for 3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid?
The canonical SMILES for 3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid is Cn1c(=O)n(C(CC(=O)O)CC(=O)O)c(=O)c2[nH]cnc21.
What is the InChIKey of 3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid?
The InChIKey is FSICTBJWXYVNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O6/c1-14-9-8(12-4-13-9)10(20)15(11(14)21)5(2-6(16)17)3-7(18)19/h4-5H,2-3H2,1H3,(H,12,13)(H,16,17)(H,18,19).
What are the key properties of 3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid?
3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid has a molecular weight of 296.24 g/mol, XLogP of -1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid is sourced from PubChem (CID 140574043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).