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

C15H13ClN4O3 — CID 135464166

IUPAC(3S)-3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanoic acid
SMILESNc1nc2c([C@@H](CC(=O)O)c3cccc(Cl)c3)c[nH]c2c(=O)[nH]1
InChIInChI=1S/C15H13ClN4O3/c16-8-3-1-2-7(4-8)9(5-11(21)22)10-6-18-13-12(10)19-15(17)20-14(13)23/h1-4,6,9,18H,5H2,(H,21,22)(H3,17,19,20,23)/t9-/m0/s1
InChIKeyYDWZQOZLILLLMU-VIFPVBQESA-N
MW332.75 g/mol
LogP2.09
Rot. Bonds4

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

(3S)-3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanoic acid (PubChem CID 135464166) has the molecular formula C15H13ClN4O3 and a molecular weight of 332.75 g/mol. Its IUPAC name is (3S)-3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanoic acid
PubChem CID135464166
Molecular FormulaC15H13ClN4O3
Molecular Weight332.75 g/mol
Exact Mass332.07
IUPAC Name(3S)-3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanoic acid
SMILESNc1nc2c([C@@H](CC(=O)O)c3cccc(Cl)c3)c[nH]c2c(=O)[nH]1
InChIInChI=1S/C15H13ClN4O3/c16-8-3-1-2-7(4-8)9(5-11(21)22)10-6-18-13-12(10)19-15(17)20-14(13)23/h1-4,6,9,18H,5H2,(H,21,22)(H3,17,19,20,23)/t9-/m0/s1
InChIKeyYDWZQOZLILLLMU-VIFPVBQESA-N
XLogP2.09
TPSA124.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanoic acid?
The IUPAC name of (3S)-3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanoic acid (CID 135464166) is (3S)-3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanoic acid is Nc1nc2c([C@@H](CC(=O)O)c3cccc(Cl)c3)c[nH]c2c(=O)[nH]1.
What is the InChIKey of (3S)-3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanoic acid?
The InChIKey is YDWZQOZLILLLMU-VIFPVBQESA-N. The full InChI is InChI=1S/C15H13ClN4O3/c16-8-3-1-2-7(4-8)9(5-11(21)22)10-6-18-13-12(10)19-15(17)20-14(13)23/h1-4,6,9,18H,5H2,(H,21,22)(H3,17,19,20,23)/t9-/m0/s1.
What are the key properties of (3S)-3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanoic acid?
(3S)-3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanoic acid has a molecular weight of 332.75 g/mol, XLogP of 2.09, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanoic acid is sourced from PubChem (CID 135464166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).