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

C25H36N7O8P — CID 77147167

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

2-methylpropyl 2-[[[4-amino-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 77147167) has the molecular formula C25H36N7O8P and a molecular weight of 593.58 g/mol. Its IUPAC name is 2-methylpropyl 2-[[[4-amino-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[[[4-amino-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 77147167
• Molecular Formula: C25H36N7O8P
• Molecular Weight: 593.58 g/mol
• Exact Mass: 593.24
• IUPAC Name: 2-methylpropyl 2-[[[4-amino-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(C)C(=O)OCC(C)C)Oc2ccccc2)C(O)C1(C)N
• InChI: InChI=1S/C25H36N7O8P/c1-14(2)11-37-22(34)15(3)31-41(35,40-16-9-7-6-8-10-16)38-12-17-19(33)25(4,27)23(39-17)32-13-28-18-20(32)29-24(26)30-21(18)36-5/h6-10,13-15,17,19,23,33H,11-12,27H2,1-5H3,(H,31,35)(H2,26,29,30)
• InChIKey: PJRWMAIUTUTKOG-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 208.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.58
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
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 2-methylpropyl 2-[[[4-amino-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-methylpropyl 2-[[[4-amino-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 77147167) is 2-methylpropyl 2-[[[4-amino-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 2-methylpropyl 2-[[[4-amino-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(C)C(=O)OCC(C)C)Oc2ccccc2)C(O)C1(C)N.

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

The InChIKey is PJRWMAIUTUTKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N7O8P/c1-14(2)11-37-22(34)15(3)31-41(35,40-16-9-7-6-8-10-16)38-12-17-19(33)25(4,27)23(39-17)32-13-28-18-20(32)29-24(26)30-21(18)36-5/h6-10,13-15,17,19,23,33H,11-12,27H2,1-5H3,(H,31,35)(H2,26,29,30).

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

2-methylpropyl 2-[[[4-amino-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 593.58 g/mol, XLogP of 1.77, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[[[4-amino-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 77147167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).