2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid

C12H14N4O4 — CID 118975757

IUPAC2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
SMILESCn1c(=O)c2c(nc(C3CC3)n2CC(=O)O)n(C)c1=O
InChIInChI=1S/C12H14N4O4/c1-14-10-8(11(19)15(2)12(14)20)16(5-7(17)18)9(13-10)6-3-4-6/h6H,3-5H2,1-2H3,(H,17,18)
InChIKeyZZYOYLFXAVFIMO-UHFFFAOYSA-N
MW278.27 g/mol
LogP-0.60
Rot. Bonds3

About 2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid

2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid (PubChem CID 118975757) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid.

Molecular Properties

Compound Name2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
PubChem CID118975757
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
SMILESCn1c(=O)c2c(nc(C3CC3)n2CC(=O)O)n(C)c1=O
InChIInChI=1S/C12H14N4O4/c1-14-10-8(11(19)15(2)12(14)20)16(5-7(17)18)9(13-10)6-3-4-6/h6H,3-5H2,1-2H3,(H,17,18)
InChIKeyZZYOYLFXAVFIMO-UHFFFAOYSA-N
XLogP-0.60
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid
CID 42109325
2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid
CID 25283457
8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione
CID 167806740
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione
CID 152678385
2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid
CID 42109373
7,8-dicyclohexyl-1,3-dimethylpurine-2,6-dione
CID 154715805
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 27370820
7-(3-aminopropyl)-8-cyclopropyl-1-methyl-3-propylpurine-2,6-dione
CID 82465892
3,7-diethyl-1-methyl-8-piperidin-4-ylpurine-2,6-dione
CID 82464497
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide
CID 51139859
7-(2-aminoethyl)-8-cyclopropyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465978
2-[8-(3,3a,4,5-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl]acetic acid;hydrochloride
CID 66953383

Frequently Asked Questions

What is the IUPAC name of 2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid?
The IUPAC name of 2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid (CID 118975757) is 2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid.
What is the SMILES notation for 2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid?
The canonical SMILES for 2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid is Cn1c(=O)c2c(nc(C3CC3)n2CC(=O)O)n(C)c1=O.
What is the InChIKey of 2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid?
The InChIKey is ZZYOYLFXAVFIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-14-10-8(11(19)15(2)12(14)20)16(5-7(17)18)9(13-10)6-3-4-6/h6H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid?
2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid has a molecular weight of 278.27 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid is sourced from PubChem (CID 118975757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).