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

C27H24ClN7O8 — CID 146282760

About 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-amino-3-pyridinyl)phenyl]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-(2-amino-3-pyridinyl)phenyl]methyl]propanedioic acid (PubChem CID 146282760) has the molecular formula C27H24ClN7O8 and a molecular weight of 609.98 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-(2-amino-3-pyridinyl)phenyl]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-(2-amino-3-pyridinyl)phenyl]methyl]propanedioic acid
• PubChem CID: 146282760
• Molecular Formula: C27H24ClN7O8
• Molecular Weight: 609.98 g/mol
• Exact Mass: 609.14
• IUPAC Name: 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-amino-3-pyridinyl)phenyl]methyl]propanedioic acid
• SMILES: C#C[C@@]1(O)[C@@H](COC(Cc2ccc(-c3cccnc3N)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C27H24ClN7O8/c1-2-26(41)16(43-22(18(26)36)35-12-32-17-20(30)33-25(28)34-21(17)35)11-42-27(23(37)38,24(39)40)10-13-5-7-14(8-6-13)15-4-3-9-31-19(15)29/h1,3-9,12,16,18,22,36,41H,10-11H2,(H2,29,31)(H,37,38)(H,39,40)(H2,30,33,34)/t16-,18+,22-,26-/m1/s1
• InChIKey: DCLLEOQAEJMRAX-OVJZRAFVSA-N
• XLogP: 0.50
• TPSA: 242.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.98
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-(2-amino-3-pyridinyl)phenyl]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-(2-amino-3-pyridinyl)phenyl]methyl]propanedioic acid (CID 146282760) is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-amino-3-pyridinyl)phenyl]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-(2-amino-3-pyridinyl)phenyl]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-(2-amino-3-pyridinyl)phenyl]methyl]propanedioic acid is C#C[C@@]1(O)[C@@H](COC(Cc2ccc(-c3cccnc3N)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-(2-amino-3-pyridinyl)phenyl]methyl]propanedioic acid?

The InChIKey is DCLLEOQAEJMRAX-OVJZRAFVSA-N. The full InChI is InChI=1S/C27H24ClN7O8/c1-2-26(41)16(43-22(18(26)36)35-12-32-17-20(30)33-25(28)34-21(17)35)11-42-27(23(37)38,24(39)40)10-13-5-7-14(8-6-13)15-4-3-9-31-19(15)29/h1,3-9,12,16,18,22,36,41H,10-11H2,(H2,29,31)(H,37,38)(H,39,40)(H2,30,33,34)/t16-,18+,22-,26-/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-(2-amino-3-pyridinyl)phenyl]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-(2-amino-3-pyridinyl)phenyl]methyl]propanedioic acid has a molecular weight of 609.98 g/mol, XLogP of 0.50, 9 rotatable bonds, 6 hydrogen bond donors, and 13 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-(2-amino-3-pyridinyl)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 146282760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).