2-[(6,8-dioxo-7,9-dihydro-1H-purin-2-yl)amino]acetic acid

C7H7N5O4 — CID 136612634

IUPAC2-[(6,8-dioxo-7,9-dihydro-1H-purin-2-yl)amino]acetic acid
SMILESO=C(O)CNc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C7H7N5O4/c13-2(14)1-8-6-10-4-3(5(15)12-6)9-7(16)11-4/h1H2,(H,13,14)(H4,8,9,10,11,12,15,16)
InChIKeyGXDOMSHZCRWJKK-UHFFFAOYSA-N
MW225.16 g/mol
LogP-1.56
Rot. Bonds3

About 2-[(6,8-dioxo-7,9-dihydro-1H-purin-2-yl)amino]acetic acid

2-[(6,8-dioxo-7,9-dihydro-1H-purin-2-yl)amino]acetic acid (PubChem CID 136612634) has the molecular formula C7H7N5O4 and a molecular weight of 225.16 g/mol. Its IUPAC name is 2-[(6,8-dioxo-7,9-dihydro-1H-purin-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6,8-dioxo-7,9-dihydro-1H-purin-2-yl)amino]acetic acid
PubChem CID136612634
Molecular FormulaC7H7N5O4
Molecular Weight225.16 g/mol
Exact Mass225.05
IUPAC Name2-[(6,8-dioxo-7,9-dihydro-1H-purin-2-yl)amino]acetic acid
SMILESO=C(O)CNc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C7H7N5O4/c13-2(14)1-8-6-10-4-3(5(15)12-6)9-7(16)11-4/h1H2,(H,13,14)(H4,8,9,10,11,12,15,16)
InChIKeyGXDOMSHZCRWJKK-UHFFFAOYSA-N
XLogP-1.56
TPSA143.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 5-1.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,8-dioxo-7,9-dihydro-1H-purin-2-yl)amino]acetic acid?
The IUPAC name of 2-[(6,8-dioxo-7,9-dihydro-1H-purin-2-yl)amino]acetic acid (CID 136612634) is 2-[(6,8-dioxo-7,9-dihydro-1H-purin-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[(6,8-dioxo-7,9-dihydro-1H-purin-2-yl)amino]acetic acid?
The canonical SMILES for 2-[(6,8-dioxo-7,9-dihydro-1H-purin-2-yl)amino]acetic acid is O=C(O)CNc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-[(6,8-dioxo-7,9-dihydro-1H-purin-2-yl)amino]acetic acid?
The InChIKey is GXDOMSHZCRWJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O4/c13-2(14)1-8-6-10-4-3(5(15)12-6)9-7(16)11-4/h1H2,(H,13,14)(H4,8,9,10,11,12,15,16).
What are the key properties of 2-[(6,8-dioxo-7,9-dihydro-1H-purin-2-yl)amino]acetic acid?
2-[(6,8-dioxo-7,9-dihydro-1H-purin-2-yl)amino]acetic acid has a molecular weight of 225.16 g/mol, XLogP of -1.56, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,8-dioxo-7,9-dihydro-1H-purin-2-yl)amino]acetic acid is sourced from PubChem (CID 136612634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).