2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid

C28H24ClN5O8 — CID 146276874

About 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid (PubChem CID 146276874) has the molecular formula C28H24ClN5O8 and a molecular weight of 593.98 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid
• PubChem CID: 146276874
• Molecular Formula: C28H24ClN5O8
• Molecular Weight: 593.98 g/mol
• Exact Mass: 593.13
• IUPAC Name: 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid
• SMILES: C#C[C@@]1(O)[C@@H](COC(Cc2ccc(-c3ccccc3)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C28H24ClN5O8/c1-2-27(40)18(42-23(20(27)35)34-14-31-19-21(30)32-26(29)33-22(19)34)13-41-28(24(36)37,25(38)39)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h1,3-11,14,18,20,23,35,40H,12-13H2,(H,36,37)(H,38,39)(H2,30,32,33)/t18-,20+,23-,27-/m1/s1
• InChIKey: DEGSKQLDUFOSPO-PSXNISQTSA-N
• XLogP: 1.52
• TPSA: 203.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.98
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid?

The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid (CID 146276874) is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid.

What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid?

The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid is C#C[C@@]1(O)[C@@H](COC(Cc2ccc(-c3ccccc3)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O.

What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid?

The InChIKey is DEGSKQLDUFOSPO-PSXNISQTSA-N. The full InChI is InChI=1S/C28H24ClN5O8/c1-2-27(40)18(42-23(20(27)35)34-14-31-19-21(30)32-26(29)33-22(19)34)13-41-28(24(36)37,25(38)39)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h1,3-11,14,18,20,23,35,40H,12-13H2,(H,36,37)(H,38,39)(H2,30,32,33)/t18-,20+,23-,27-/m1/s1.

What are the key properties of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid?

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid has a molecular weight of 593.98 g/mol, XLogP of 1.52, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(4-phenylphenyl)methyl]propanedioic acid is sourced from PubChem (CID 146276874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).