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

C13H14ClN9O6 — CID 135156694

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

(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetic acid (PubChem CID 135156694) has the molecular formula C13H14ClN9O6 and a molecular weight of 427.77 g/mol. Its IUPAC name is (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetic acid
• PubChem CID: 135156694
• Molecular Formula: C13H14ClN9O6
• Molecular Weight: 427.77 g/mol
• Exact Mass: 427.08
• IUPAC Name: (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[C@@H](C(=O)O)c2nn[nH]n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C13H14ClN9O6/c14-13-17-8(15)4-10(18-13)23(2-16-4)11-6(25)5(24)3(29-11)1-28-7(12(26)27)9-19-21-22-20-9/h2-3,5-7,11,24-25H,1H2,(H,26,27)(H2,15,17,18)(H,19,20,21,22)/t3-,5-,6-,7-,11-/m1/s1
• InChIKey: JKGNCDKRHCEHJF-ARODIJAPSA-N
• XLogP: -1.96
• TPSA: 220.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.77
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetic acid (CID 135156694) is (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetic acid.

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

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

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

The InChIKey is JKGNCDKRHCEHJF-ARODIJAPSA-N. The full InChI is InChI=1S/C13H14ClN9O6/c14-13-17-8(15)4-10(18-13)23(2-16-4)11-6(25)5(24)3(29-11)1-28-7(12(26)27)9-19-21-22-20-9/h2-3,5-7,11,24-25H,1H2,(H,26,27)(H2,15,17,18)(H,19,20,21,22)/t3-,5-,6-,7-,11-/m1/s1.

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

(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetic acid has a molecular weight of 427.77 g/mol, XLogP of -1.96, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetic acid is sourced from PubChem (CID 135156694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).