2-methylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H35N6O7P — CID 123987892

About 2-methylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-methylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123987892) has the molecular formula C25H35N6O7P and a molecular weight of 562.56 g/mol. Its IUPAC name is 2-methylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123987892
• Molecular Formula: C25H35N6O7P
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.23
• IUPAC Name: 2-methylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(C)C(=O)OCC(C)C)Oc2ccccc2)CC1C
• InChI: InChI=1S/C25H35N6O7P/c1-15(2)12-35-24(32)17(4)30-39(33,38-18-9-7-6-8-10-18)36-13-19-11-16(3)23(37-19)31-14-27-20-21(31)28-25(26)29-22(20)34-5/h6-10,14-17,19,23H,11-13H2,1-5H3,(H,30,33)(H2,26,28,29)
• InChIKey: ZVCRXJDCCVXWIW-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 161.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-methylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123987892) is 2-methylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 2-methylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(C)C(=O)OCC(C)C)Oc2ccccc2)CC1C.

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

The InChIKey is ZVCRXJDCCVXWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N6O7P/c1-15(2)12-35-24(32)17(4)30-39(33,38-18-9-7-6-8-10-18)36-13-19-11-16(3)23(37-19)31-14-27-20-21(31)28-25(26)29-22(20)34-5/h6-10,14-17,19,23H,11-13H2,1-5H3,(H,30,33)(H2,26,28,29).

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

2-methylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 562.56 g/mol, XLogP of 3.72, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123987892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).