carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid

C30H27ClN4O8 — CID 157103448

About carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid

carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid (PubChem CID 157103448) has the molecular formula C30H27ClN4O8 and a molecular weight of 607.02 g/mol. Its IUPAC name is carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid
• PubChem CID: 157103448
• Molecular Formula: C30H27ClN4O8
• Molecular Weight: 607.02 g/mol
• Exact Mass: 606.15
• IUPAC Name: carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid
• SMILES: C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H](n2cnc3c(CCc4ccccc4)nc(Cl)nc32)[C@@H]1O.O=C=O
• InChI: InChI=1S/C29H27ClN4O6.CO2/c1-2-29(38)22(16-39-21(27(36)37)15-19-11-7-4-8-12-19)40-26(24(29)35)34-17-31-23-20(32-28(30)33-25(23)34)14-13-18-9-5-3-6-10-18;2-1-3/h1,3-12,17,21-22,24,26,35,38H,13-16H2,(H,36,37);/t21?,22-,24+,26-,29-;/m1./s1
• InChIKey: AGALHBAWIMMOHG-GOEVBQCRSA-N
• XLogP: 2.02
• TPSA: 173.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.02
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid?

The IUPAC name of carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid (CID 157103448) is carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid.

What is the SMILES notation for carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid?

The canonical SMILES for carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid is C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H](n2cnc3c(CCc4ccccc4)nc(Cl)nc32)[C@@H]1O.O=C=O.

What is the InChIKey of carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid?

The InChIKey is AGALHBAWIMMOHG-GOEVBQCRSA-N. The full InChI is InChI=1S/C29H27ClN4O6.CO2/c1-2-29(38)22(16-39-21(27(36)37)15-19-11-7-4-8-12-19)40-26(24(29)35)34-17-31-23-20(32-28(30)33-25(23)34)14-13-18-9-5-3-6-10-18;2-1-3/h1,3-12,17,21-22,24,26,35,38H,13-16H2,(H,36,37);/t21?,22-,24+,26-,29-;/m1./s1.

What are the key properties of carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid?

carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid has a molecular weight of 607.02 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-phenylethyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 157103448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).