propyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate

C21H36N7O6P — CID 176870158

About propyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate

propyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 176870158) has the molecular formula C21H36N7O6P and a molecular weight of 513.54 g/mol. Its IUPAC name is propyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 176870158
• Molecular Formula: C21H36N7O6P
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.25
• IUPAC Name: propyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: CCCOC(=O)[C@@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C
• InChI: InChI=1S/C21H36N7O6P/c1-7-8-32-20(29)15(5)26-35(31,27-16(6)21(30)34-13(2)3)12-33-14(4)9-28-11-25-17-18(22)23-10-24-19(17)28/h10-11,13-16H,7-9,12H2,1-6H3,(H2,22,23,24)(H2,26,27,31)/t14-,15-,16+,35+/m1/s1
• InChIKey: PKIYACPNNHCLIA-MISRRADSSA-N
• XLogP: 1.83
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	1.83
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 propyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of propyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (CID 176870158) is propyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for propyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for propyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate is CCCOC(=O)[C@@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.

What is the InChIKey of propyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is PKIYACPNNHCLIA-MISRRADSSA-N. The full InChI is InChI=1S/C21H36N7O6P/c1-7-8-32-20(29)15(5)26-35(31,27-16(6)21(30)34-13(2)3)12-33-14(4)9-28-11-25-17-18(22)23-10-24-19(17)28/h10-11,13-16H,7-9,12H2,1-6H3,(H2,22,23,24)(H2,26,27,31)/t14-,15-,16+,35+/m1/s1.

What are the key properties of propyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

propyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 513.54 g/mol, XLogP of 1.83, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 176870158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).