propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoate

C24H34N7O6P — CID 139431286

About propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoate

propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 139431286) has the molecular formula C24H34N7O6P and a molecular weight of 547.55 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 139431286
• Molecular Formula: C24H34N7O6P
• Molecular Weight: 547.55 g/mol
• Exact Mass: 547.23
• IUPAC Name: propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: COc1ccc(C(=O)N[P@@](=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)NC(C)(C)C(=O)OC(C)C)cc1
• InChI: InChI=1S/C24H34N7O6P/c1-15(2)37-23(33)24(4,5)30-38(34,29-22(32)17-7-9-18(35-6)10-8-17)14-36-16(3)11-31-13-28-19-20(25)26-12-27-21(19)31/h7-10,12-13,15-16H,11,14H2,1-6H3,(H2,25,26,27)(H2,29,30,32,34)/t16-,38+/m1/s1
• InChIKey: IHLPSGNUKXEBCO-NOSNHFLDSA-N
• XLogP: 2.72
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoate (CID 139431286) is propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoate is COc1ccc(C(=O)N[P@@](=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)NC(C)(C)C(=O)OC(C)C)cc1.

What is the InChIKey of propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoate?

The InChIKey is IHLPSGNUKXEBCO-NOSNHFLDSA-N. The full InChI is InChI=1S/C24H34N7O6P/c1-15(2)37-23(33)24(4,5)30-38(34,29-22(32)17-7-9-18(35-6)10-8-17)14-36-16(3)11-31-13-28-19-20(25)26-12-27-21(19)31/h7-10,12-13,15-16H,11,14H2,1-6H3,(H2,25,26,27)(H2,29,30,32,34)/t16-,38+/m1/s1.

What are the key properties of propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoate?

propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 547.55 g/mol, XLogP of 2.72, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 139431286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).