2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)propanedioic acid

C15H17ClFN9O6 — CID 135183008

About 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)propanedioic acid

2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)propanedioic acid (PubChem CID 135183008) has the molecular formula C15H17ClFN9O6 and a molecular weight of 473.81 g/mol. Its IUPAC name is 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)propanedioic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)propanedioic acid
• PubChem CID: 135183008
• Molecular Formula: C15H17ClFN9O6
• Molecular Weight: 473.81 g/mol
• Exact Mass: 473.10
• IUPAC Name: 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)propanedioic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(CC2=NNNN2)(C(=O)O)C(=O)O)C[C@@H]1F
• InChI: InChI=1S/C15H17ClFN9O6/c16-14-20-9(18)8-10(21-14)26(4-19-8)11-6(17)1-5(32-11)3-31-15(12(27)28,13(29)30)2-7-22-24-25-23-7/h4-6,11,24-25H,1-3H2,(H,22,23)(H,27,28)(H,29,30)(H2,18,20,21)/t5-,6-,11+/m0/s1
• InChIKey: PSISOZLJQUESQC-ZJXQECPTSA-N
• XLogP: -1.07
• TPSA: 211.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	473.81
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)propanedioic acid?

The IUPAC name of 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)propanedioic acid (CID 135183008) is 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)propanedioic acid.

What is the SMILES notation for 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)propanedioic acid?

The canonical SMILES for 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)propanedioic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(CC2=NNNN2)(C(=O)O)C(=O)O)C[C@@H]1F.

What is the InChIKey of 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)propanedioic acid?

The InChIKey is PSISOZLJQUESQC-ZJXQECPTSA-N. The full InChI is InChI=1S/C15H17ClFN9O6/c16-14-20-9(18)8-10(21-14)26(4-19-8)11-6(17)1-5(32-11)3-31-15(12(27)28,13(29)30)2-7-22-24-25-23-7/h4-6,11,24-25H,1-3H2,(H,22,23)(H,27,28)(H,29,30)(H2,18,20,21)/t5-,6-,11+/m0/s1.

What are the key properties of 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)propanedioic acid?

2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)propanedioic acid has a molecular weight of 473.81 g/mol, XLogP of -1.07, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(2,3-dihydro-1H-tetrazol-5-ylmethyl)propanedioic acid is sourced from PubChem (CID 135183008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).