propyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H32N7O8P — CID 77146858

About propyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 77146858) has the molecular formula C25H32N7O8P and a molecular weight of 589.55 g/mol. Its IUPAC name is propyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 77146858
• Molecular Formula: C25H32N7O8P
• Molecular Weight: 589.55 g/mol
• Exact Mass: 589.20
• IUPAC Name: propyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCOC(=O)C(C)NP(=O)(OCC1OC(n2cnc3c(OC)nc(N)nc32)C(C)(C#N)C1O)Oc1ccccc1
• InChI: InChI=1S/C25H32N7O8P/c1-5-11-37-22(34)15(2)31-41(35,40-16-9-7-6-8-10-16)38-12-17-19(33)25(3,13-26)23(39-17)32-14-28-18-20(32)29-24(27)30-21(18)36-4/h6-10,14-15,17,19,23,33H,5,11-12H2,1-4H3,(H,31,35)(H2,27,29,30)
• InChIKey: KOORYHRJZYBEAF-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 205.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.55
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 77146858) is propyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCOC(=O)C(C)NP(=O)(OCC1OC(n2cnc3c(OC)nc(N)nc32)C(C)(C#N)C1O)Oc1ccccc1.

What is the InChIKey of propyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is KOORYHRJZYBEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N7O8P/c1-5-11-37-22(34)15(2)31-41(35,40-16-9-7-6-8-10-16)38-12-17-19(33)25(3,13-26)23(39-17)32-14-28-18-20(32)29-24(27)30-21(18)36-4/h6-10,14-15,17,19,23,33H,5,11-12H2,1-4H3,(H,31,35)(H2,27,29,30).

What are the key properties of propyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 589.55 g/mol, XLogP of 2.34, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 77146858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).