2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]propanedioic acid

C13H13ClN8O7 — CID 134344364

About 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]propanedioic acid

2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]propanedioic acid (PubChem CID 134344364) has the molecular formula C13H13ClN8O7 and a molecular weight of 428.75 g/mol. Its IUPAC name is 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]propanedioic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]propanedioic acid
• PubChem CID: 134344364
• Molecular Formula: C13H13ClN8O7
• Molecular Weight: 428.75 g/mol
• Exact Mass: 428.06
• IUPAC Name: 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]propanedioic acid
• SMILES: [N-]=[N+]=NC1[C@@H](O)[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1COC(C(=O)O)C(=O)O
• InChI: InChI=1S/C13H13ClN8O7/c14-13-18-8(15)5-9(19-13)22(2-17-5)10-6(23)4(20-21-16)3(29-10)1-28-7(11(24)25)12(26)27/h2-4,6-7,10,23H,1H2,(H,24,25)(H,26,27)(H2,15,18,19)/t3-,4?,6-,10-/m1/s1
• InChIKey: WFKPOZJSVIOBHW-VNLUYBLUSA-N
• XLogP: -0.45
• TPSA: 231.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.75
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]propanedioic acid?

The IUPAC name of 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]propanedioic acid (CID 134344364) is 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]propanedioic acid.

What is the SMILES notation for 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]propanedioic acid?

The canonical SMILES for 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]propanedioic acid is [N-]=[N+]=NC1[C@@H](O)[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1COC(C(=O)O)C(=O)O.

What is the InChIKey of 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]propanedioic acid?

The InChIKey is WFKPOZJSVIOBHW-VNLUYBLUSA-N. The full InChI is InChI=1S/C13H13ClN8O7/c14-13-18-8(15)5-9(19-13)22(2-17-5)10-6(23)4(20-21-16)3(29-10)1-28-7(11(24)25)12(26)27/h2-4,6-7,10,23H,1H2,(H,24,25)(H,26,27)(H2,15,18,19)/t3-,4?,6-,10-/m1/s1.

What are the key properties of 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]propanedioic acid?

2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]propanedioic acid has a molecular weight of 428.75 g/mol, XLogP of -0.45, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxy]propanedioic acid is sourced from PubChem (CID 134344364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).