benzyl 2-[[[(2R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate

C25H26ClN6O8P — CID 153291017

About benzyl 2-[[[(2R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate

benzyl 2-[[[(2R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (PubChem CID 153291017) has the molecular formula C25H26ClN6O8P and a molecular weight of 604.94 g/mol. Its IUPAC name is benzyl 2-[[[(2R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[[(2R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
• PubChem CID: 153291017
• Molecular Formula: C25H26ClN6O8P
• Molecular Weight: 604.94 g/mol
• Exact Mass: 604.12
• IUPAC Name: benzyl 2-[[[(2R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
• SMILES: Nc1ncnc2c1nc(Cl)n2[C@@H]1O[C@H](COP(=O)(NCC(=O)OCc2ccccc2)Oc2ccccc2)C(O)[C@@H]1O
• InChI: InChI=1S/C25H26ClN6O8P/c26-25-31-19-22(27)28-14-29-23(19)32(25)24-21(35)20(34)17(39-24)13-38-41(36,40-16-9-5-2-6-10-16)30-11-18(33)37-12-15-7-3-1-4-8-15/h1-10,14,17,20-21,24,34-35H,11-13H2,(H,30,36)(H2,27,28,29)/t17-,20?,21+,24-,41?/m1/s1
• InChIKey: CDQQZZDARXMKLB-UWLZCJGWSA-N
• XLogP: 2.22
• TPSA: 193.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.94
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[[(2R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?

The IUPAC name of benzyl 2-[[[(2R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (CID 153291017) is benzyl 2-[[[(2R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.

What is the SMILES notation for benzyl 2-[[[(2R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?

The canonical SMILES for benzyl 2-[[[(2R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is Nc1ncnc2c1nc(Cl)n2[C@@H]1O[C@H](COP(=O)(NCC(=O)OCc2ccccc2)Oc2ccccc2)C(O)[C@@H]1O.

What is the InChIKey of benzyl 2-[[[(2R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?

The InChIKey is CDQQZZDARXMKLB-UWLZCJGWSA-N. The full InChI is InChI=1S/C25H26ClN6O8P/c26-25-31-19-22(27)28-14-29-23(19)32(25)24-21(35)20(34)17(39-24)13-38-41(36,40-16-9-5-2-6-10-16)30-11-18(33)37-12-15-7-3-1-4-8-15/h1-10,14,17,20-21,24,34-35H,11-13H2,(H,30,36)(H2,27,28,29)/t17-,20?,21+,24-,41?/m1/s1.

What are the key properties of benzyl 2-[[[(2R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?

benzyl 2-[[[(2R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate has a molecular weight of 604.94 g/mol, XLogP of 2.22, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[[(2R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 153291017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).