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

C30H25ClFN5O6S — CID 159853750

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

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 (PubChem CID 159853750) has the molecular formula C30H25ClFN5O6S and a molecular weight of 638.08 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.

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
• PubChem CID: 159853750
• Molecular Formula: C30H25ClFN5O6S
• Molecular Weight: 638.08 g/mol
• Exact Mass: 637.12
• 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
• 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
• InChI: InChI=1S/C30H25ClFN5O6S/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/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: NVGOXUIABSNGKZ-OMKMSIHJSA-N
• XLogP: 3.35
• TPSA: 152.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.08
LogP ≤ 5	3.35
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 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?

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 (CID 159853750) 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.

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?

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 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.

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?

The InChIKey is NVGOXUIABSNGKZ-OMKMSIHJSA-N. The full InChI is InChI=1S/C30H25ClFN5O6S/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/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?

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 has a molecular weight of 638.08 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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 is sourced from PubChem (CID 159853750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).