2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-pyridin-3-yl-2-(2H-tetrazol-5-yl)propanoic acid

C19H19ClN10O6 — CID 135156716

About 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-pyridin-3-yl-2-(2H-tetrazol-5-yl)propanoic acid

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-pyridin-3-yl-2-(2H-tetrazol-5-yl)propanoic acid (PubChem CID 135156716) has the molecular formula C19H19ClN10O6 and a molecular weight of 518.88 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-pyridin-3-yl-2-(2H-tetrazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-pyridin-3-yl-2-(2H-tetrazol-5-yl)propanoic acid
• PubChem CID: 135156716
• Molecular Formula: C19H19ClN10O6
• Molecular Weight: 518.88 g/mol
• Exact Mass: 518.12
• IUPAC Name: 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-pyridin-3-yl-2-(2H-tetrazol-5-yl)propanoic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2cccnc2)(C(=O)O)c2nn[nH]n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C19H19ClN10O6/c20-18-24-13(21)10-14(25-18)30(7-23-10)15-12(32)11(31)9(36-15)6-35-19(17(33)34,16-26-28-29-27-16)4-8-2-1-3-22-5-8/h1-3,5,7,9,11-12,15,31-32H,4,6H2,(H,33,34)(H2,21,24,25)(H,26,27,28,29)/t9-,11-,12-,15-,19?/m1/s1
• InChIKey: AOVZQHDMNFKFFE-REUWOWEOSA-N
• XLogP: -1.17
• TPSA: 233.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.88
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-pyridin-3-yl-2-(2H-tetrazol-5-yl)propanoic acid (CID 135156716) is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-pyridin-3-yl-2-(2H-tetrazol-5-yl)propanoic acid.

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

The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-pyridin-3-yl-2-(2H-tetrazol-5-yl)propanoic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2cccnc2)(C(=O)O)c2nn[nH]n2)[C@@H](O)[C@H]1O.

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

The InChIKey is AOVZQHDMNFKFFE-REUWOWEOSA-N. The full InChI is InChI=1S/C19H19ClN10O6/c20-18-24-13(21)10-14(25-18)30(7-23-10)15-12(32)11(31)9(36-15)6-35-19(17(33)34,16-26-28-29-27-16)4-8-2-1-3-22-5-8/h1-3,5,7,9,11-12,15,31-32H,4,6H2,(H,33,34)(H2,21,24,25)(H,26,27,28,29)/t9-,11-,12-,15-,19?/m1/s1.

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

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-pyridin-3-yl-2-(2H-tetrazol-5-yl)propanoic acid has a molecular weight of 518.88 g/mol, XLogP of -1.17, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-pyridin-3-yl-2-(2H-tetrazol-5-yl)propanoic acid is sourced from PubChem (CID 135156716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).