2-(2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)acetic acid

C10H10N4O4 — CID 122506037

IUPAC2-(2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)acetic acid
SMILESC=CCn1c(=O)[nH]c(=O)c2[nH]c(CC(=O)O)nc21
InChIInChI=1S/C10H10N4O4/c1-2-3-14-8-7(9(17)13-10(14)18)11-5(12-8)4-6(15)16/h2H,1,3-4H2,(H,11,12)(H,15,16)(H,13,17,18)
InChIKeyUAYMOXHAGPORGZ-UHFFFAOYSA-N
MW250.21 g/mol
LogP-0.77
Rot. Bonds4

About 2-(2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)acetic acid

2-(2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)acetic acid (PubChem CID 122506037) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is 2-(2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)acetic acid.

Molecular Properties

Compound Name2-(2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)acetic acid
PubChem CID122506037
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name2-(2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)acetic acid
SMILESC=CCn1c(=O)[nH]c(=O)c2[nH]c(CC(=O)O)nc21
InChIInChI=1S/C10H10N4O4/c1-2-3-14-8-7(9(17)13-10(14)18)11-5(12-8)4-6(15)16/h2H,1,3-4H2,(H,11,12)(H,15,16)(H,13,17,18)
InChIKeyUAYMOXHAGPORGZ-UHFFFAOYSA-N
XLogP-0.77
TPSA120.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)acetic acid?
The IUPAC name of 2-(2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)acetic acid (CID 122506037) is 2-(2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)acetic acid.
What is the SMILES notation for 2-(2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)acetic acid?
The canonical SMILES for 2-(2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)acetic acid is C=CCn1c(=O)[nH]c(=O)c2[nH]c(CC(=O)O)nc21.
What is the InChIKey of 2-(2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)acetic acid?
The InChIKey is UAYMOXHAGPORGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4/c1-2-3-14-8-7(9(17)13-10(14)18)11-5(12-8)4-6(15)16/h2H,1,3-4H2,(H,11,12)(H,15,16)(H,13,17,18).
What are the key properties of 2-(2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)acetic acid?
2-(2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)acetic acid has a molecular weight of 250.21 g/mol, XLogP of -0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)acetic acid is sourced from PubChem (CID 122506037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).