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

C20H20ClN9O6 — CID 135156831

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

(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid (PubChem CID 135156831) has the molecular formula C20H20ClN9O6 and a molecular weight of 517.89 g/mol. Its IUPAC name is (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid
• PubChem CID: 135156831
• Molecular Formula: C20H20ClN9O6
• Molecular Weight: 517.89 g/mol
• Exact Mass: 517.12
• IUPAC Name: (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[C@](Cc2ccccc2)(C(=O)O)c2nn[nH]n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C20H20ClN9O6/c21-19-24-14(22)11-15(25-19)30(8-23-11)16-13(32)12(31)10(36-16)7-35-20(18(33)34,17-26-28-29-27-17)6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,31-32H,6-7H2,(H,33,34)(H2,22,24,25)(H,26,27,28,29)/t10-,12-,13-,16-,20+/m1/s1
• InChIKey: DEACLKWIYPTCEN-ZJFMMINGSA-N
• XLogP: -0.57
• TPSA: 220.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.89
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid (CID 135156831) is (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid.

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

The canonical SMILES for (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[C@](Cc2ccccc2)(C(=O)O)c2nn[nH]n2)[C@@H](O)[C@H]1O.

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

The InChIKey is DEACLKWIYPTCEN-ZJFMMINGSA-N. The full InChI is InChI=1S/C20H20ClN9O6/c21-19-24-14(22)11-15(25-19)30(8-23-11)16-13(32)12(31)10(36-16)7-35-20(18(33)34,17-26-28-29-27-17)6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,31-32H,6-7H2,(H,33,34)(H2,22,24,25)(H,26,27,28,29)/t10-,12-,13-,16-,20+/m1/s1.

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

(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid has a molecular weight of 517.89 g/mol, XLogP of -0.57, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid is sourced from PubChem (CID 135156831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).