2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]acetic acid

C13H16N4O4 — CID 114401863

IUPAC2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(Cc2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)CCCC1
InChIInChI=1S/C13H16N4O4/c18-8(19)6-13(3-1-2-4-13)5-7-14-9-10(15-7)16-12(21)17-11(9)20/h1-6H2,(H,18,19)(H3,14,15,16,17,20,21)
InChIKeyQEJAVBXHZSRADM-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.52
Rot. Bonds4

About 2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]acetic acid

2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]acetic acid (PubChem CID 114401863) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]acetic acid
PubChem CID114401863
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(Cc2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)CCCC1
InChIInChI=1S/C13H16N4O4/c18-8(19)6-13(3-1-2-4-13)5-7-14-9-10(15-7)16-12(21)17-11(9)20/h1-6H2,(H,18,19)(H3,14,15,16,17,20,21)
InChIKeyQEJAVBXHZSRADM-UHFFFAOYSA-N
XLogP0.52
TPSA131.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]acetic acid (CID 114401863) is 2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]acetic acid is O=C(O)CC1(Cc2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)CCCC1.
What is the InChIKey of 2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]acetic acid?
The InChIKey is QEJAVBXHZSRADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c18-8(19)6-13(3-1-2-4-13)5-7-14-9-10(15-7)16-12(21)17-11(9)20/h1-6H2,(H,18,19)(H3,14,15,16,17,20,21).
What are the key properties of 2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]acetic acid?
2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]acetic acid has a molecular weight of 292.30 g/mol, XLogP of 0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]acetic acid is sourced from PubChem (CID 114401863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).