2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid

C9H10N4O4 — CID 22375

IUPAC2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid
SMILESCn1cnc2c1c(=O)n(CC(=O)O)c(=O)n2C
InChIInChI=1S/C9H10N4O4/c1-11-4-10-7-6(11)8(16)13(3-5(14)15)9(17)12(7)2/h4H,3H2,1-2H3,(H,14,15)
InChIKeyYCTSCXLOPJCPDH-UHFFFAOYSA-N
MW238.20 g/mol
LogP-1.48
Rot. Bonds2

About 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid (PubChem CID 22375) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid
PubChem CID22375
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid
SMILESCn1cnc2c1c(=O)n(CC(=O)O)c(=O)n2C
InChIInChI=1S/C9H10N4O4/c1-11-4-10-7-6(11)8(16)13(3-5(14)15)9(17)12(7)2/h4H,3H2,1-2H3,(H,14,15)
InChIKeyYCTSCXLOPJCPDH-UHFFFAOYSA-N
XLogP-1.48
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic 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

Caffeine
CID 2519
Theobromine
CID 5429
Paraxanthine
CID 4687
Diprophylline
CID 3182
7-Methylxanthine
CID 68374
Pentoxifylline
CID 4740
Proxyphylline
CID 4977
Propentofylline
CID 4938
Enprofylline
CID 1676
Doxofylline
CID 50942
Pentifylline
CID 70569
Etofylline
CID 1892

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid (CID 22375) is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid is Cn1cnc2c1c(=O)n(CC(=O)O)c(=O)n2C.
What is the InChIKey of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid?
The InChIKey is YCTSCXLOPJCPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4/c1-11-4-10-7-6(11)8(16)13(3-5(14)15)9(17)12(7)2/h4H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid?
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid has a molecular weight of 238.20 g/mol, XLogP of -1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid is sourced from PubChem (CID 22375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).