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

C25H35N8O4P — CID 176870152

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

propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-isocyanophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 176870152) has the molecular formula C25H35N8O4P and a molecular weight of 542.58 g/mol. Its IUPAC name is propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-isocyanophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-isocyanophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 176870152
• Molecular Formula: C25H35N8O4P
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.25
• IUPAC Name: propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-isocyanophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: [C-]#[N+]c1ccc([C@@H](C)N[P@@](=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)NC(C)(C)C(=O)OCCC)cc1
• InChI: InChI=1S/C25H35N8O4P/c1-7-12-36-24(34)25(4,5)32-38(35,31-18(3)19-8-10-20(27-6)11-9-19)16-37-17(2)13-33-15-30-21-22(26)28-14-29-23(21)33/h8-11,14-15,17-18H,7,12-13,16H2,1-5H3,(H2,26,28,29)(H2,31,32,35)/t17-,18-,38+/m1/s1
• InChIKey: HLRHIUVIEOWBGA-GOWUVSFMSA-N
• XLogP: 4.19
• TPSA: 150.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-isocyanophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate (CID 176870152) is propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-isocyanophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate.

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

The canonical SMILES for propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-isocyanophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate is [C-]#[N+]c1ccc([C@@H](C)N[P@@](=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)NC(C)(C)C(=O)OCCC)cc1.

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

The InChIKey is HLRHIUVIEOWBGA-GOWUVSFMSA-N. The full InChI is InChI=1S/C25H35N8O4P/c1-7-12-36-24(34)25(4,5)32-38(35,31-18(3)19-8-10-20(27-6)11-9-19)16-37-17(2)13-33-15-30-21-22(26)28-14-29-23(21)33/h8-11,14-15,17-18H,7,12-13,16H2,1-5H3,(H2,26,28,29)(H2,31,32,35)/t17-,18-,38+/m1/s1.

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

propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-isocyanophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 542.58 g/mol, XLogP of 4.19, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-isocyanophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 176870152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).