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

C18H18ClN9O6S — CID 135156841

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

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)-3-thiophen-3-ylpropanoic acid (PubChem CID 135156841) has the molecular formula C18H18ClN9O6S and a molecular weight of 523.92 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)-3-thiophen-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)-3-thiophen-3-ylpropanoic acid
• PubChem CID: 135156841
• Molecular Formula: C18H18ClN9O6S
• Molecular Weight: 523.92 g/mol
• Exact Mass: 523.08
• IUPAC Name: 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)-3-thiophen-3-ylpropanoic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccsc2)(C(=O)O)c2nn[nH]n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C18H18ClN9O6S/c19-17-22-12(20)9-13(23-17)28(6-21-9)14-11(30)10(29)8(34-14)4-33-18(16(31)32,15-24-26-27-25-15)3-7-1-2-35-5-7/h1-2,5-6,8,10-11,14,29-30H,3-4H2,(H,31,32)(H2,20,22,23)(H,24,25,26,27)/t8-,10-,11-,14-,18?/m1/s1
• InChIKey: DFCSYRVWLADPFM-VSSHJLDXSA-N
• XLogP: -0.50
• TPSA: 220.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.92
LogP ≤ 5	-0.50
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]-2-(2H-tetrazol-5-yl)-3-thiophen-3-ylpropanoic acid?

The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)-3-thiophen-3-ylpropanoic acid (CID 135156841) is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)-3-thiophen-3-ylpropanoic 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]-2-(2H-tetrazol-5-yl)-3-thiophen-3-ylpropanoic acid?

The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)-3-thiophen-3-ylpropanoic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccsc2)(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]-2-(2H-tetrazol-5-yl)-3-thiophen-3-ylpropanoic acid?

The InChIKey is DFCSYRVWLADPFM-VSSHJLDXSA-N. The full InChI is InChI=1S/C18H18ClN9O6S/c19-17-22-12(20)9-13(23-17)28(6-21-9)14-11(30)10(29)8(34-14)4-33-18(16(31)32,15-24-26-27-25-15)3-7-1-2-35-5-7/h1-2,5-6,8,10-11,14,29-30H,3-4H2,(H,31,32)(H2,20,22,23)(H,24,25,26,27)/t8-,10-,11-,14-,18?/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]-2-(2H-tetrazol-5-yl)-3-thiophen-3-ylpropanoic acid?

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)-3-thiophen-3-ylpropanoic acid has a molecular weight of 523.92 g/mol, XLogP of -0.50, 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]-2-(2H-tetrazol-5-yl)-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 135156841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).