2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid

C10H14N4O4 — CID 155600045

IUPAC2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
SMILESCN1C=NC2(C)C1C(=O)N(CC(=O)O)C(=O)N2C
InChIInChI=1S/C10H14N4O4/c1-10-7(12(2)5-11-10)8(17)14(4-6(15)16)9(18)13(10)3/h5,7H,4H2,1-3H3,(H,15,16)
InChIKeyMEDWJSXSZHXQQS-UHFFFAOYSA-N
MW254.25 g/mol
LogP-0.98
Rot. Bonds2

About 2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid

2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid (PubChem CID 155600045) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
PubChem CID155600045
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
SMILESCN1C=NC2(C)C1C(=O)N(CC(=O)O)C(=O)N2C
InChIInChI=1S/C10H14N4O4/c1-10-7(12(2)5-11-10)8(17)14(4-6(15)16)9(18)13(10)3/h5,7H,4H2,1-3H3,(H,15,16)
InChIKeyMEDWJSXSZHXQQS-UHFFFAOYSA-N
XLogP-0.98
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic Acid
CID 121179
7-Butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 71121075
(2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471783
(2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid
CID 118471787
(2R)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471804
methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472145
Methyl 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472146
2-(11,13,13-Trimethyl-7,15-dioxo-1,3,5,8-tetraza-13-azoniatricyclo[6.6.1.02,6]pentadec-3-en-5-yl)acetic acid
CID 123463439
1,3,7-trimethyl-2,6-dioxo-4H-purine-5-carboxylic acid
CID 142653101
2-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
CID 153407590
7-(2-Hydroxyethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 44483264
Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid?
The IUPAC name of 2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid (CID 155600045) is 2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid.
What is the SMILES notation for 2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid?
The canonical SMILES for 2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid is CN1C=NC2(C)C1C(=O)N(CC(=O)O)C(=O)N2C.
What is the InChIKey of 2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid?
The InChIKey is MEDWJSXSZHXQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-10-7(12(2)5-11-10)8(17)14(4-6(15)16)9(18)13(10)3/h5,7H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid?
2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid has a molecular weight of 254.25 g/mol, XLogP of -0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid is sourced from PubChem (CID 155600045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).