4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]benzoic acid

C23H24ClN9O8 — CID 135194412

About 4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]benzoic acid

4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]benzoic acid (PubChem CID 135194412) has the molecular formula C23H24ClN9O8 and a molecular weight of 589.95 g/mol. Its IUPAC name is 4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]benzoic acid
• PubChem CID: 135194412
• Molecular Formula: C23H24ClN9O8
• Molecular Weight: 589.95 g/mol
• Exact Mass: 589.14
• IUPAC Name: 4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]benzoic acid
• SMILES: CCOC(=O)C(Cc1ccc(C(=O)O)cc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)c1nn[nH]n1
• InChI: InChI=1S/C23H24ClN9O8/c1-2-39-21(38)23(20-29-31-32-30-20,7-10-3-5-11(6-4-10)19(36)37)40-8-12-14(34)15(35)18(41-12)33-9-26-13-16(25)27-22(24)28-17(13)33/h3-6,9,12,14-15,18,34-35H,2,7-8H2,1H3,(H,36,37)(H2,25,27,28)(H,29,30,31,32)/t12-,14-,15-,18-,23?/m1/s1
• InChIKey: GEGAKDPREVLPRJ-IBYYNAPJSA-N
• XLogP: -0.39
• TPSA: 246.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.95
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]benzoic acid?

The IUPAC name of 4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]benzoic acid (CID 135194412) is 4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]benzoic acid.

What is the SMILES notation for 4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]benzoic acid?

The canonical SMILES for 4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]benzoic acid is CCOC(=O)C(Cc1ccc(C(=O)O)cc1)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)c1nn[nH]n1.

What is the InChIKey of 4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]benzoic acid?

The InChIKey is GEGAKDPREVLPRJ-IBYYNAPJSA-N. The full InChI is InChI=1S/C23H24ClN9O8/c1-2-39-21(38)23(20-29-31-32-30-20,7-10-3-5-11(6-4-10)19(36)37)40-8-12-14(34)15(35)18(41-12)33-9-26-13-16(25)27-22(24)28-17(13)33/h3-6,9,12,14-15,18,34-35H,2,7-8H2,1H3,(H,36,37)(H2,25,27,28)(H,29,30,31,32)/t12-,14-,15-,18-,23?/m1/s1.

What are the key properties of 4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]benzoic acid?

4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]benzoic acid has a molecular weight of 589.95 g/mol, XLogP of -0.39, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]benzoic acid is sourced from PubChem (CID 135194412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).