methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate

C24H30N7O7P — CID 123524399

About methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate

methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate (PubChem CID 123524399) has the molecular formula C24H30N7O7P and a molecular weight of 559.52 g/mol. Its IUPAC name is methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate.

Molecular Properties

• Compound Name: methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate
• PubChem CID: 123524399
• Molecular Formula: C24H30N7O7P
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.19
• IUPAC Name: methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate
• SMILES: CCC(NP(=O)(OCC1CC(C)(C#N)C(n2cnc3c(OC)nc(N)nc32)O1)Oc1ccccc1)C(=O)OC
• InChI: InChI=1S/C24H30N7O7P/c1-5-17(21(32)35-4)30-39(33,38-15-9-7-6-8-10-15)36-12-16-11-24(2,13-25)22(37-16)31-14-27-18-19(31)28-23(26)29-20(18)34-3/h6-10,14,16-17,22H,5,11-12H2,1-4H3,(H,30,33)(H2,26,28,29)
• InChIKey: CPHHXFIGVXJDAF-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 185.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
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 methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate?

The IUPAC name of methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate (CID 123524399) is methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate.

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

The canonical SMILES for methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate is CCC(NP(=O)(OCC1CC(C)(C#N)C(n2cnc3c(OC)nc(N)nc32)O1)Oc1ccccc1)C(=O)OC.

What is the InChIKey of methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate?

The InChIKey is CPHHXFIGVXJDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N7O7P/c1-5-17(21(32)35-4)30-39(33,38-15-9-7-6-8-10-15)36-12-16-11-24(2,13-25)22(37-16)31-14-27-18-19(31)28-23(26)29-20(18)34-3/h6-10,14,16-17,22H,5,11-12H2,1-4H3,(H,30,33)(H2,26,28,29).

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

methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate has a molecular weight of 559.52 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-cyano-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate is sourced from PubChem (CID 123524399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).