(3R)-3-(4-bromophenyl)-3-(7H-purine-6-carbonylamino)propanoic acid

C15H12BrN5O3 — CID 176730460

IUPAC(3R)-3-(4-bromophenyl)-3-(7H-purine-6-carbonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1ncnc2nc[nH]c12)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrN5O3/c16-9-3-1-8(2-4-9)10(5-11(22)23)21-15(24)13-12-14(19-6-17-12)20-7-18-13/h1-4,6-7,10H,5H2,(H,21,24)(H,22,23)(H,17,18,19,20)/t10-/m1/s1
InChIKeySHPMZPONFDRNOU-SNVBAGLBSA-N
MW390.20 g/mol
LogP2.06
Rot. Bonds5

About (3R)-3-(4-bromophenyl)-3-(7H-purine-6-carbonylamino)propanoic acid

(3R)-3-(4-bromophenyl)-3-(7H-purine-6-carbonylamino)propanoic acid (PubChem CID 176730460) has the molecular formula C15H12BrN5O3 and a molecular weight of 390.20 g/mol. Its IUPAC name is (3R)-3-(4-bromophenyl)-3-(7H-purine-6-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-bromophenyl)-3-(7H-purine-6-carbonylamino)propanoic acid
PubChem CID176730460
Molecular FormulaC15H12BrN5O3
Molecular Weight390.20 g/mol
Exact Mass389.01
IUPAC Name(3R)-3-(4-bromophenyl)-3-(7H-purine-6-carbonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1ncnc2nc[nH]c12)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrN5O3/c16-9-3-1-8(2-4-9)10(5-11(22)23)21-15(24)13-12-14(19-6-17-12)20-7-18-13/h1-4,6-7,10H,5H2,(H,21,24)(H,22,23)(H,17,18,19,20)/t10-/m1/s1
InChIKeySHPMZPONFDRNOU-SNVBAGLBSA-N
XLogP2.06
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-bromophenyl)-3-(7H-purine-6-carbonylamino)propanoic acid?
The IUPAC name of (3R)-3-(4-bromophenyl)-3-(7H-purine-6-carbonylamino)propanoic acid (CID 176730460) is (3R)-3-(4-bromophenyl)-3-(7H-purine-6-carbonylamino)propanoic acid.
What is the SMILES notation for (3R)-3-(4-bromophenyl)-3-(7H-purine-6-carbonylamino)propanoic acid?
The canonical SMILES for (3R)-3-(4-bromophenyl)-3-(7H-purine-6-carbonylamino)propanoic acid is O=C(O)C[C@@H](NC(=O)c1ncnc2nc[nH]c12)c1ccc(Br)cc1.
What is the InChIKey of (3R)-3-(4-bromophenyl)-3-(7H-purine-6-carbonylamino)propanoic acid?
The InChIKey is SHPMZPONFDRNOU-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H12BrN5O3/c16-9-3-1-8(2-4-9)10(5-11(22)23)21-15(24)13-12-14(19-6-17-12)20-7-18-13/h1-4,6-7,10H,5H2,(H,21,24)(H,22,23)(H,17,18,19,20)/t10-/m1/s1.
What are the key properties of (3R)-3-(4-bromophenyl)-3-(7H-purine-6-carbonylamino)propanoic acid?
(3R)-3-(4-bromophenyl)-3-(7H-purine-6-carbonylamino)propanoic acid has a molecular weight of 390.20 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-bromophenyl)-3-(7H-purine-6-carbonylamino)propanoic acid is sourced from PubChem (CID 176730460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).