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

C10H12N4O4 — CID 118471919

IUPAC(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
SMILESC[C@H](C(=O)O)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H12N4O4/c1-5(9(16)17)14-4-11-7-6(14)8(15)13(3)10(18)12(7)2/h4-5H,1-3H3,(H,16,17)/t5-/m1/s1
InChIKeyVKZUUXKUXANENJ-RXMQYKEDSA-N
MW252.23 g/mol
LogP-0.92
Rot. Bonds2

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

(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid (PubChem CID 118471919) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
PubChem CID118471919
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
SMILESC[C@H](C(=O)O)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H12N4O4/c1-5(9(16)17)14-4-11-7-6(14)8(15)13(3)10(18)12(7)2/h4-5H,1-3H3,(H,16,17)/t5-/m1/s1
InChIKeyVKZUUXKUXANENJ-RXMQYKEDSA-N
XLogP-0.92
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride
CID 123768598
(2S)-2-[3-(difluoromethyl)-1-methyl-2,6-dioxopurin-7-yl]propanoic acid
CID 118471953
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 46824514
ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 26433996
N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237378
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide
CID 4805082
7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane
CID 145188712
(2R)-N-(4-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 7856269
7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
CID 7856299
(2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoic acid
CID 118970261
7-[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
CID 40687138
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 7856321

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid?
The IUPAC name of (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid (CID 118471919) is (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid?
The canonical SMILES for (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid is C[C@H](C(=O)O)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid?
The InChIKey is VKZUUXKUXANENJ-RXMQYKEDSA-N. The full InChI is InChI=1S/C10H12N4O4/c1-5(9(16)17)14-4-11-7-6(14)8(15)13(3)10(18)12(7)2/h4-5H,1-3H3,(H,16,17)/t5-/m1/s1.
What are the key properties of (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid?
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid has a molecular weight of 252.23 g/mol, XLogP of -0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid is sourced from PubChem (CID 118471919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).