propyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C29H37N6O8P — CID 123261055

About propyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

propyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 123261055) has the molecular formula C29H37N6O8P and a molecular weight of 628.62 g/mol. Its IUPAC name is propyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 123261055
• Molecular Formula: C29H37N6O8P
• Molecular Weight: 628.62 g/mol
• Exact Mass: 628.24
• IUPAC Name: propyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCCOC(=O)C(C)NP(=O)(OCC1CC(C)(O)C(n2c(C)nc3c(OC)nc(N)nc32)O1)Oc1cccc2ccccc12
• InChI: InChI=1S/C29H37N6O8P/c1-6-14-40-26(36)17(2)34-44(38,43-22-13-9-11-19-10-7-8-12-21(19)22)41-16-20-15-29(4,37)27(42-20)35-18(3)31-23-24(35)32-28(30)33-25(23)39-5/h7-13,17,20,27,37H,6,14-16H2,1-5H3,(H,34,38)(H2,30,32,33)
• InChIKey: MKVQGXVPAKXHCS-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.62
LogP ≤ 5	4.05
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 propyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 123261055) is propyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCCOC(=O)C(C)NP(=O)(OCC1CC(C)(O)C(n2c(C)nc3c(OC)nc(N)nc32)O1)Oc1cccc2ccccc12.

What is the InChIKey of propyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is MKVQGXVPAKXHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N6O8P/c1-6-14-40-26(36)17(2)34-44(38,43-22-13-9-11-19-10-7-8-12-21(19)22)41-16-20-15-29(4,37)27(42-20)35-18(3)31-23-24(35)32-28(30)33-25(23)39-5/h7-13,17,20,27,37H,6,14-16H2,1-5H3,(H,34,38)(H2,30,32,33).

What are the key properties of propyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

propyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 628.62 g/mol, XLogP of 4.05, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[[[5-(2-amino-6-methoxy-8-methylpurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123261055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).