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

C31H25ClFN5O8S — CID 159853749

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

3-(1,3-benzothiazol-2-yl)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[2-(4-fluorophenyl)ethyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid;carbon dioxide (PubChem CID 159853749) has the molecular formula C31H25ClFN5O8S and a molecular weight of 682.09 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[2-(4-fluorophenyl)ethyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid;carbon dioxide.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[2-(4-fluorophenyl)ethyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid;carbon dioxide
• PubChem CID: 159853749
• Molecular Formula: C31H25ClFN5O8S
• Molecular Weight: 682.09 g/mol
• Exact Mass: 681.11
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[2-(4-fluorophenyl)ethyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid;carbon dioxide
• SMILES: C#C[C@@]1(O)[C@@H](COC(Cc2nc3ccccc3s2)C(=O)O)O[C@@H](n2cnc3c(CCc4ccc(F)cc4)nc(Cl)nc32)[C@@H]1O.O=C=O
• InChI: InChI=1S/C30H25ClFN5O6S.CO2/c1-2-30(41)22(14-42-20(28(39)40)13-23-34-18-5-3-4-6-21(18)44-23)43-27(25(30)38)37-15-33-24-19(35-29(31)36-26(24)37)12-9-16-7-10-17(32)11-8-16;2-1-3/h1,3-8,10-11,15,20,22,25,27,38,41H,9,12-14H2,(H,39,40);/t20?,22-,25+,27-,30-;/m1./s1
• InChIKey: NQGNWMDXGZTDAF-HJBNZXNOSA-N
• XLogP: 2.77
• TPSA: 186.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.09
LogP ≤ 5	2.77
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 3-(1,3-benzothiazol-2-yl)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[2-(4-fluorophenyl)ethyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid;carbon dioxide?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[2-(4-fluorophenyl)ethyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid;carbon dioxide (CID 159853749) is 3-(1,3-benzothiazol-2-yl)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[2-(4-fluorophenyl)ethyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid;carbon dioxide.

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

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[2-(4-fluorophenyl)ethyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid;carbon dioxide is C#C[C@@]1(O)[C@@H](COC(Cc2nc3ccccc3s2)C(=O)O)O[C@@H](n2cnc3c(CCc4ccc(F)cc4)nc(Cl)nc32)[C@@H]1O.O=C=O.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[2-(4-fluorophenyl)ethyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid;carbon dioxide?

The InChIKey is NQGNWMDXGZTDAF-HJBNZXNOSA-N. The full InChI is InChI=1S/C30H25ClFN5O6S.CO2/c1-2-30(41)22(14-42-20(28(39)40)13-23-34-18-5-3-4-6-21(18)44-23)43-27(25(30)38)37-15-33-24-19(35-29(31)36-26(24)37)12-9-16-7-10-17(32)11-8-16;2-1-3/h1,3-8,10-11,15,20,22,25,27,38,41H,9,12-14H2,(H,39,40);/t20?,22-,25+,27-,30-;/m1./s1.

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

3-(1,3-benzothiazol-2-yl)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[2-(4-fluorophenyl)ethyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid;carbon dioxide has a molecular weight of 682.09 g/mol, XLogP of 2.77, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[2-(4-fluorophenyl)ethyl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanoic acid;carbon dioxide is sourced from PubChem (CID 159853749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).