2-[(9-methyl-6-oxo-1H-purin-2-yl)amino]propanoic acid

C9H11N5O3 — CID 136814895

IUPAC2-[(9-methyl-6-oxo-1H-purin-2-yl)amino]propanoic acid
SMILESCC(Nc1nc2c(ncn2C)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H11N5O3/c1-4(8(16)17)11-9-12-6-5(7(15)13-9)10-3-14(6)2/h3-4H,1-2H3,(H,16,17)(H2,11,12,13,15)
InChIKeyYNAPAOVOIKSHGS-UHFFFAOYSA-N
MW237.22 g/mol
LogP-0.46
Rot. Bonds3

About 2-[(9-methyl-6-oxo-1H-purin-2-yl)amino]propanoic acid

2-[(9-methyl-6-oxo-1H-purin-2-yl)amino]propanoic acid (PubChem CID 136814895) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is 2-[(9-methyl-6-oxo-1H-purin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(9-methyl-6-oxo-1H-purin-2-yl)amino]propanoic acid
PubChem CID136814895
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC Name2-[(9-methyl-6-oxo-1H-purin-2-yl)amino]propanoic acid
SMILESCC(Nc1nc2c(ncn2C)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H11N5O3/c1-4(8(16)17)11-9-12-6-5(7(15)13-9)10-3-14(6)2/h3-4H,1-2H3,(H,16,17)(H2,11,12,13,15)
InChIKeyYNAPAOVOIKSHGS-UHFFFAOYSA-N
XLogP-0.46
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(iodoamino)-9-methyl-1H-purin-6-one;2-methoxypropan-1-ol
CID 144766943
9-methyl-2-(propylamino)-1H-purin-6-one
CID 170237995
(E)-3-[(9-methyl-6-oxo-1H-purin-2-yl)amino]prop-2-enal
CID 136771561
2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide
CID 155045334
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid
CID 135468165
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one
CID 158648673
9-methyl-2-(oxolan-2-ylmethylamino)-1H-purin-6-one
CID 137288300
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-hydroxybutan-2-yl]amino]-1H-purin-6-one
CID 136709108
N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140564436
N-[9-(2-hydroxy-4-phenylbutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174183784
N-[9-(4-amino-3-methoxybutyl)-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 153344791

Frequently Asked Questions

What is the IUPAC name of 2-[(9-methyl-6-oxo-1H-purin-2-yl)amino]propanoic acid?
The IUPAC name of 2-[(9-methyl-6-oxo-1H-purin-2-yl)amino]propanoic acid (CID 136814895) is 2-[(9-methyl-6-oxo-1H-purin-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(9-methyl-6-oxo-1H-purin-2-yl)amino]propanoic acid?
The canonical SMILES for 2-[(9-methyl-6-oxo-1H-purin-2-yl)amino]propanoic acid is CC(Nc1nc2c(ncn2C)c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[(9-methyl-6-oxo-1H-purin-2-yl)amino]propanoic acid?
The InChIKey is YNAPAOVOIKSHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-4(8(16)17)11-9-12-6-5(7(15)13-9)10-3-14(6)2/h3-4H,1-2H3,(H,16,17)(H2,11,12,13,15).
What are the key properties of 2-[(9-methyl-6-oxo-1H-purin-2-yl)amino]propanoic acid?
2-[(9-methyl-6-oxo-1H-purin-2-yl)amino]propanoic acid has a molecular weight of 237.22 g/mol, XLogP of -0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-methyl-6-oxo-1H-purin-2-yl)amino]propanoic acid is sourced from PubChem (CID 136814895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).