2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-3H-pyridin-3-yl)phenyl]methyl]propanedioic acid

C28H25ClN6O9 — CID 162533506

About 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-3H-pyridin-3-yl)phenyl]methyl]propanedioic acid

2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-3H-pyridin-3-yl)phenyl]methyl]propanedioic acid (PubChem CID 162533506) has the molecular formula C28H25ClN6O9 and a molecular weight of 624.99 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-3H-pyridin-3-yl)phenyl]methyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-3H-pyridin-3-yl)phenyl]methyl]propanedioic acid
• PubChem CID: 162533506
• Molecular Formula: C28H25ClN6O9
• Molecular Weight: 624.99 g/mol
• Exact Mass: 624.14
• IUPAC Name: 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-3H-pyridin-3-yl)phenyl]methyl]propanedioic acid
• SMILES: C#C[C@@]1(O)[C@@H](COC(Cc2ccc(C3C=CC=NC3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C28H25ClN6O9/c1-3-27(42)17(44-23(19(27)36)35-13-32-18-20(30-2)33-26(29)34-21(18)35)12-43-28(24(38)39,25(40)41)11-14-6-8-15(9-7-14)16-5-4-10-31-22(16)37/h1,4-10,13,16-17,19,23,36,42H,11-12H2,2H3,(H,38,39)(H,40,41)(H,30,33,34)/t16?,17-,19+,23-,27-/m1/s1
• InChIKey: GUSAOPYAXRHXOD-GYVLOQEJSA-N
• XLogP: 0.56
• TPSA: 218.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.99
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-3H-pyridin-3-yl)phenyl]methyl]propanedioic acid?

The IUPAC name of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-3H-pyridin-3-yl)phenyl]methyl]propanedioic acid (CID 162533506) is 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-3H-pyridin-3-yl)phenyl]methyl]propanedioic acid.

What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-3H-pyridin-3-yl)phenyl]methyl]propanedioic acid?

The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-3H-pyridin-3-yl)phenyl]methyl]propanedioic acid is C#C[C@@]1(O)[C@@H](COC(Cc2ccc(C3C=CC=NC3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@@H]1O.

What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-3H-pyridin-3-yl)phenyl]methyl]propanedioic acid?

The InChIKey is GUSAOPYAXRHXOD-GYVLOQEJSA-N. The full InChI is InChI=1S/C28H25ClN6O9/c1-3-27(42)17(44-23(19(27)36)35-13-32-18-20(30-2)33-26(29)34-21(18)35)12-43-28(24(38)39,25(40)41)11-14-6-8-15(9-7-14)16-5-4-10-31-22(16)37/h1,4-10,13,16-17,19,23,36,42H,11-12H2,2H3,(H,38,39)(H,40,41)(H,30,33,34)/t16?,17-,19+,23-,27-/m1/s1.

What are the key properties of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-3H-pyridin-3-yl)phenyl]methyl]propanedioic acid?

2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-3H-pyridin-3-yl)phenyl]methyl]propanedioic acid has a molecular weight of 624.99 g/mol, XLogP of 0.56, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[[4-(2-oxo-3H-pyridin-3-yl)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 162533506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).