propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate

C27H40N7O6P — CID 166551708

About propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate

propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (PubChem CID 166551708) has the molecular formula C27H40N7O6P and a molecular weight of 589.63 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 166551708
• Molecular Formula: C27H40N7O6P
• Molecular Weight: 589.63 g/mol
• Exact Mass: 589.28
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@H](Cc1ccccc1)C(=O)OC(C)C
• InChI: InChI=1S/C27H40N7O6P/c1-17(2)39-26(35)20(6)32-41(37,33-22(27(36)40-18(3)4)12-21-10-8-7-9-11-21)16-38-19(5)13-34-15-31-23-24(28)29-14-30-25(23)34/h7-11,14-15,17-20,22H,12-13,16H2,1-6H3,(H2,28,29,30)(H2,32,33,37)/t19-,20+,22-,41+/m1/s1
• InChIKey: FWBJRHFFCRMEGU-SEGGRFHPSA-N
• XLogP: 3.05
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.63
LogP ≤ 5	3.05
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 (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (CID 166551708) is propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is CC(C)OC(=O)[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@H](Cc1ccccc1)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

The InChIKey is FWBJRHFFCRMEGU-SEGGRFHPSA-N. The full InChI is InChI=1S/C27H40N7O6P/c1-17(2)39-26(35)20(6)32-41(37,33-22(27(36)40-18(3)4)12-21-10-8-7-9-11-21)16-38-19(5)13-34-15-31-23-24(28)29-14-30-25(23)34/h7-11,14-15,17-20,22H,12-13,16H2,1-6H3,(H2,28,29,30)(H2,32,33,37)/t19-,20+,22-,41+/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 589.63 g/mol, XLogP of 3.05, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 166551708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).