benzyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-(2-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate

C28H33N6O8P — CID 137401602

About benzyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-(2-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate

benzyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-(2-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (PubChem CID 137401602) has the molecular formula C28H33N6O8P and a molecular weight of 612.58 g/mol. Its IUPAC name is benzyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-(2-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-(2-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
• PubChem CID: 137401602
• Molecular Formula: C28H33N6O8P
• Molecular Weight: 612.58 g/mol
• Exact Mass: 612.21
• IUPAC Name: benzyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-(2-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
• SMILES: COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NCC(=O)OCc2ccccc2)Oc2ccccc2)CC1CCO
• InChI: InChI=1S/C28H33N6O8P/c1-38-26-24-25(32-28(29)33-26)34(18-30-24)27-20(12-13-35)14-22(41-27)17-40-43(37,42-21-10-6-3-7-11-21)31-15-23(36)39-16-19-8-4-2-5-9-19/h2-11,18,20,22,27,35H,12-17H2,1H3,(H,31,37)(H2,29,32,33)
• InChIKey: UNGKXAMCABIEMR-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.58
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
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-[[[5-(2-amino-6-methoxypurin-9-yl)-4-(2-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?

The IUPAC name of benzyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-(2-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (CID 137401602) is benzyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-(2-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.

What is the SMILES notation for benzyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-(2-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?

The canonical SMILES for benzyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-(2-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NCC(=O)OCc2ccccc2)Oc2ccccc2)CC1CCO.

What is the InChIKey of benzyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-(2-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?

The InChIKey is UNGKXAMCABIEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N6O8P/c1-38-26-24-25(32-28(29)33-26)34(18-30-24)27-20(12-13-35)14-22(41-27)17-40-43(37,42-21-10-6-3-7-11-21)31-15-23(36)39-16-19-8-4-2-5-9-19/h2-11,18,20,22,27,35H,12-17H2,1H3,(H,31,37)(H2,29,32,33).

What are the key properties of benzyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-(2-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?

benzyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-(2-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate has a molecular weight of 612.58 g/mol, XLogP of 3.24, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-(2-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 137401602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).