3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-phenylpropanoic acid

C15H14N4O3 — CID 135726991

IUPAC3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-phenylpropanoic acid
SMILESNc1nc2c(C(CC(=O)O)c3ccccc3)c[nH]c2c(=O)[nH]1
InChIInChI=1S/C15H14N4O3/c16-15-18-12-10(7-17-13(12)14(22)19-15)9(6-11(20)21)8-4-2-1-3-5-8/h1-5,7,9,17H,6H2,(H,20,21)(H3,16,18,19,22)
InChIKeyVEDWLJMIJINPSJ-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.44
Rot. Bonds4

About 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-phenylpropanoic acid

3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-phenylpropanoic acid (PubChem CID 135726991) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-phenylpropanoic acid
PubChem CID135726991
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-phenylpropanoic acid
SMILESNc1nc2c(C(CC(=O)O)c3ccccc3)c[nH]c2c(=O)[nH]1
InChIInChI=1S/C15H14N4O3/c16-15-18-12-10(7-17-13(12)14(22)19-15)9(6-11(20)21)8-4-2-1-3-5-8/h1-5,7,9,17H,6H2,(H,20,21)(H3,16,18,19,22)
InChIKeyVEDWLJMIJINPSJ-UHFFFAOYSA-N
XLogP1.44
TPSA124.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Peldesine
CID 135413525
2-amino-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136144121
2-Amino-7-(3-trifluoromethyl-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135400988
2-Amino-7-(3-methyl-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135412717
2-Amino-7-(3-fluoro-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135412719
2-amino-7-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
CID 135433598
7-Benzyl-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135449028
2-Amino-7-(2-hydroxy-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135457936
2-Amino-7-(4-chloro-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135457964
2-amino-7-(3-chlorobenzyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
CID 135457965
3-(2-Amino-4-oxo-3H,5H-pyrrolo(3,2-d)pyrimidin-7-yl)-3-(3-chlorophenyl)propanoic acid
CID 135464166
2-Amino-7-(2-chloro-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135474256

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-phenylpropanoic acid?
The IUPAC name of 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-phenylpropanoic acid (CID 135726991) is 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-phenylpropanoic acid?
The canonical SMILES for 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-phenylpropanoic acid is Nc1nc2c(C(CC(=O)O)c3ccccc3)c[nH]c2c(=O)[nH]1.
What is the InChIKey of 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-phenylpropanoic acid?
The InChIKey is VEDWLJMIJINPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c16-15-18-12-10(7-17-13(12)14(22)19-15)9(6-11(20)21)8-4-2-1-3-5-8/h1-5,7,9,17H,6H2,(H,20,21)(H3,16,18,19,22).
What are the key properties of 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-phenylpropanoic acid?
3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-phenylpropanoic acid has a molecular weight of 298.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 135726991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).