2-[(2-acetamido-7H-purin-6-yl)amino]acetic acid

C9H10N6O3 — CID 127050127

IUPAC2-[(2-acetamido-7H-purin-6-yl)amino]acetic acid
SMILESCC(=O)Nc1nc(NCC(=O)O)c2[nH]cnc2n1
InChIInChI=1S/C9H10N6O3/c1-4(16)13-9-14-7(10-2-5(17)18)6-8(15-9)12-3-11-6/h3H,2H2,1H3,(H,17,18)(H3,10,11,12,13,14,15,16)
InChIKeyVCJVXNGQHBBNDD-UHFFFAOYSA-N
MW250.22 g/mol
LogP-0.19
Rot. Bonds4

About 2-[(2-acetamido-7H-purin-6-yl)amino]acetic acid

2-[(2-acetamido-7H-purin-6-yl)amino]acetic acid (PubChem CID 127050127) has the molecular formula C9H10N6O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-[(2-acetamido-7H-purin-6-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-acetamido-7H-purin-6-yl)amino]acetic acid
PubChem CID127050127
Molecular FormulaC9H10N6O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC Name2-[(2-acetamido-7H-purin-6-yl)amino]acetic acid
SMILESCC(=O)Nc1nc(NCC(=O)O)c2[nH]cnc2n1
InChIInChI=1S/C9H10N6O3/c1-4(16)13-9-14-7(10-2-5(17)18)6-8(15-9)12-3-11-6/h3H,2H2,1H3,(H,17,18)(H3,10,11,12,13,14,15,16)
InChIKeyVCJVXNGQHBBNDD-UHFFFAOYSA-N
XLogP-0.19
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-7H-purin-6-yl)amino]acetic acid?
The IUPAC name of 2-[(2-acetamido-7H-purin-6-yl)amino]acetic acid (CID 127050127) is 2-[(2-acetamido-7H-purin-6-yl)amino]acetic acid.
What is the SMILES notation for 2-[(2-acetamido-7H-purin-6-yl)amino]acetic acid?
The canonical SMILES for 2-[(2-acetamido-7H-purin-6-yl)amino]acetic acid is CC(=O)Nc1nc(NCC(=O)O)c2[nH]cnc2n1.
What is the InChIKey of 2-[(2-acetamido-7H-purin-6-yl)amino]acetic acid?
The InChIKey is VCJVXNGQHBBNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O3/c1-4(16)13-9-14-7(10-2-5(17)18)6-8(15-9)12-3-11-6/h3H,2H2,1H3,(H,17,18)(H3,10,11,12,13,14,15,16).
What are the key properties of 2-[(2-acetamido-7H-purin-6-yl)amino]acetic acid?
2-[(2-acetamido-7H-purin-6-yl)amino]acetic acid has a molecular weight of 250.22 g/mol, XLogP of -0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-7H-purin-6-yl)amino]acetic acid is sourced from PubChem (CID 127050127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).