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

C23H31FN7O5P — CID 153426472

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

propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 153426472) has the molecular formula C23H31FN7O5P and a molecular weight of 535.52 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 153426472
• Molecular Formula: C23H31FN7O5P
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.21
• IUPAC Name: propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: CC(C)OC(=O)C(C)(C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(=O)c1ccc(F)cc1
• InChI: InChI=1S/C23H31FN7O5P/c1-14(2)36-22(33)23(4,5)30-37(34,29-21(32)16-6-8-17(24)9-7-16)13-35-15(3)10-31-12-28-18-19(25)26-11-27-20(18)31/h6-9,11-12,14-15H,10,13H2,1-5H3,(H2,25,26,27)(H2,29,30,32,34)/t15-,37+/m1/s1
• InChIKey: XVEXMHAMYYQZMK-WYENRQIDSA-N
• XLogP: 2.85
• TPSA: 163.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate (CID 153426472) is propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)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-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate is CC(C)OC(=O)C(C)(C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(=O)c1ccc(F)cc1.

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

The InChIKey is XVEXMHAMYYQZMK-WYENRQIDSA-N. The full InChI is InChI=1S/C23H31FN7O5P/c1-14(2)36-22(33)23(4,5)30-37(34,29-21(32)16-6-8-17(24)9-7-16)13-35-15(3)10-31-12-28-18-19(25)26-11-27-20(18)31/h6-9,11-12,14-15H,10,13H2,1-5H3,(H2,25,26,27)(H2,29,30,32,34)/t15-,37+/m1/s1.

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

propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 535.52 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 153426472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).