carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-methylpropyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid

C24H26ClN5O9 — CID 162162448

About carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-methylpropyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid

carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-methylpropyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid (PubChem CID 162162448) has the molecular formula C24H26ClN5O9 and a molecular weight of 563.95 g/mol. Its IUPAC name is carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-methylpropyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-methylpropyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid
• PubChem CID: 162162448
• Molecular Formula: C24H26ClN5O9
• Molecular Weight: 563.95 g/mol
• Exact Mass: 563.14
• IUPAC Name: carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-methylpropyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid
• SMILES: C#C[C@@]1(O)[C@@H](COC(Cc2cc(C)on2)C(=O)O)O[C@@H](n2cnc3c(CC(C)C)nc(Cl)nc32)[C@@H]1O.O=C=O
• InChI: InChI=1S/C23H26ClN5O7.CO2/c1-5-23(33)16(9-34-15(21(31)32)8-13-7-12(4)36-28-13)35-20(18(23)30)29-10-25-17-14(6-11(2)3)26-22(24)27-19(17)29;2-1-3/h1,7,10-11,15-16,18,20,30,33H,6,8-9H2,2-4H3,(H,31,32);/t15?,16-,18+,20-,23-;/m1./s1
• InChIKey: ZMRAWRXTNBTQHD-BOXAWITCSA-N
• XLogP: 0.73
• TPSA: 199.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.95
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-methylpropyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid?

The IUPAC name of carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-methylpropyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid (CID 162162448) is carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-methylpropyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid.

What is the SMILES notation for carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-methylpropyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid?

The canonical SMILES for carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-methylpropyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid is C#C[C@@]1(O)[C@@H](COC(Cc2cc(C)on2)C(=O)O)O[C@@H](n2cnc3c(CC(C)C)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-methylpropyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid?

The InChIKey is ZMRAWRXTNBTQHD-BOXAWITCSA-N. The full InChI is InChI=1S/C23H26ClN5O7.CO2/c1-5-23(33)16(9-34-15(21(31)32)8-13-7-12(4)36-28-13)35-20(18(23)30)29-10-25-17-14(6-11(2)3)26-22(24)27-19(17)29;2-1-3/h1,7,10-11,15-16,18,20,30,33H,6,8-9H2,2-4H3,(H,31,32);/t15?,16-,18+,20-,23-;/m1./s1.

What are the key properties of carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-methylpropyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid?

carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-methylpropyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid has a molecular weight of 563.95 g/mol, XLogP of 0.73, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(2-methylpropyl)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid is sourced from PubChem (CID 162162448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).