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

C22H20ClN9O6 — CID 146276648

About (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-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-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid (PubChem CID 146276648) has the molecular formula C22H20ClN9O6 and a molecular weight of 541.91 g/mol. Its IUPAC name is (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-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-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid
• PubChem CID: 146276648
• Molecular Formula: C22H20ClN9O6
• Molecular Weight: 541.91 g/mol
• Exact Mass: 541.12
• IUPAC Name: (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid
• SMILES: C#C[C@@]1(O)[C@@H](CO[C@](Cc2ccccc2)(C(=O)O)c2nn[nH]n2)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C22H20ClN9O6/c1-2-21(36)12(38-17(14(21)33)32-10-25-13-15(24)26-20(23)27-16(13)32)9-37-22(19(34)35,18-28-30-31-29-18)8-11-6-4-3-5-7-11/h1,3-7,10,12,14,17,33,36H,8-9H2,(H,34,35)(H2,24,26,27)(H,28,29,30,31)/t12-,14+,17-,21-,22+/m1/s1
• InChIKey: LNSXHIWMMNCMQE-PBJFIIPLSA-N
• XLogP: -0.56
• TPSA: 220.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.91
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-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-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid (CID 146276648) is (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-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-ethynyl-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-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid is C#C[C@@]1(O)[C@@H](CO[C@](Cc2ccccc2)(C(=O)O)c2nn[nH]n2)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O.

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

The InChIKey is LNSXHIWMMNCMQE-PBJFIIPLSA-N. The full InChI is InChI=1S/C22H20ClN9O6/c1-2-21(36)12(38-17(14(21)33)32-10-25-13-15(24)26-20(23)27-16(13)32)9-37-22(19(34)35,18-28-30-31-29-18)8-11-6-4-3-5-7-11/h1,3-7,10,12,14,17,33,36H,8-9H2,(H,34,35)(H2,24,26,27)(H,28,29,30,31)/t12-,14+,17-,21-,22+/m1/s1.

What are the key properties of (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-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-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid has a molecular weight of 541.91 g/mol, XLogP of -0.56, 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-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid is sourced from PubChem (CID 146276648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).