benzyl 2-[[[(5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]acetate

C25H26ClN6O7P — CID 145410598

About benzyl 2-[[[(5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]acetate

benzyl 2-[[[(5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]acetate (PubChem CID 145410598) has the molecular formula C25H26ClN6O7P and a molecular weight of 588.95 g/mol. Its IUPAC name is benzyl 2-[[[(5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[[(5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]acetate
• PubChem CID: 145410598
• Molecular Formula: C25H26ClN6O7P
• Molecular Weight: 588.95 g/mol
• Exact Mass: 588.13
• IUPAC Name: benzyl 2-[[[(5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]acetate
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@H]1CC(OP(=O)(NCC(=O)OCc2ccccc2)Oc2ccccc2)C(CO)O1
• InChI: InChI=1S/C25H26ClN6O7P/c26-25-30-23(27)22-24(31-25)32(15-28-22)20-11-18(19(13-33)37-20)39-40(35,38-17-9-5-2-6-10-17)29-12-21(34)36-14-16-7-3-1-4-8-16/h1-10,15,18-20,33H,11-14H2,(H,29,35)(H2,27,30,31)/t18?,19?,20-,40?/m1/s1
• InChIKey: XAZTWIOBBMPYBW-VVZRJHASSA-N
• XLogP: 3.25
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.95
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[[(5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]acetate?

The IUPAC name of benzyl 2-[[[(5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]acetate (CID 145410598) is benzyl 2-[[[(5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]acetate.

What is the SMILES notation for benzyl 2-[[[(5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]acetate?

The canonical SMILES for benzyl 2-[[[(5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]acetate is Nc1nc(Cl)nc2c1ncn2[C@H]1CC(OP(=O)(NCC(=O)OCc2ccccc2)Oc2ccccc2)C(CO)O1.

What is the InChIKey of benzyl 2-[[[(5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]acetate?

The InChIKey is XAZTWIOBBMPYBW-VVZRJHASSA-N. The full InChI is InChI=1S/C25H26ClN6O7P/c26-25-30-23(27)22-24(31-25)32(15-28-22)20-11-18(19(13-33)37-20)39-40(35,38-17-9-5-2-6-10-17)29-12-21(34)36-14-16-7-3-1-4-8-16/h1-10,15,18-20,33H,11-14H2,(H,29,35)(H2,27,30,31)/t18?,19?,20-,40?/m1/s1.

What are the key properties of benzyl 2-[[[(5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]acetate?

benzyl 2-[[[(5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]acetate has a molecular weight of 588.95 g/mol, XLogP of 3.25, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[[(5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 145410598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).