2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]propanoic acid

C29H29ClFN9O5 — CID 135182435

About 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]propanoic acid

2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]propanoic acid (PubChem CID 135182435) has the molecular formula C29H29ClFN9O5 and a molecular weight of 638.06 g/mol. Its IUPAC name is 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]propanoic acid
• PubChem CID: 135182435
• Molecular Formula: C29H29ClFN9O5
• Molecular Weight: 638.06 g/mol
• Exact Mass: 637.20
• IUPAC Name: 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]propanoic acid
• SMILES: CC(C)(c1ccccc1)n1nnnc1C(Cc1ccccc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)C(=O)O
• InChI: InChI=1S/C29H29ClFN9O5/c1-28(2,17-11-7-4-8-12-17)40-25(36-37-38-40)29(26(42)43,13-16-9-5-3-6-10-16)44-14-18-21(41)19(31)24(45-18)39-15-33-20-22(32)34-27(30)35-23(20)39/h3-12,15,18-19,21,24,41H,13-14H2,1-2H3,(H,42,43)(H2,32,34,35)/t18-,19+,21-,24-,29?/m1/s1
• InChIKey: FCBSXEKJJPGYHN-FGKTZMLRSA-N
• XLogP: 2.67
• TPSA: 189.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.06
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]propanoic acid?

The IUPAC name of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]propanoic acid (CID 135182435) is 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]propanoic acid.

What is the SMILES notation for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]propanoic acid?

The canonical SMILES for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]propanoic acid is CC(C)(c1ccccc1)n1nnnc1C(Cc1ccccc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)C(=O)O.

What is the InChIKey of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]propanoic acid?

The InChIKey is FCBSXEKJJPGYHN-FGKTZMLRSA-N. The full InChI is InChI=1S/C29H29ClFN9O5/c1-28(2,17-11-7-4-8-12-17)40-25(36-37-38-40)29(26(42)43,13-16-9-5-3-6-10-16)44-14-18-21(41)19(31)24(45-18)39-15-33-20-22(32)34-27(30)35-23(20)39/h3-12,15,18-19,21,24,41H,13-14H2,1-2H3,(H,42,43)(H2,32,34,35)/t18-,19+,21-,24-,29?/m1/s1.

What are the key properties of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]propanoic acid?

2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]propanoic acid has a molecular weight of 638.06 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]propanoic acid is sourced from PubChem (CID 135182435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).