propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(3-phenylpropylamino)butyl]phenoxy]phosphoryl]amino]propanoate

C39H54N7O6P — CID 164611250

About propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(3-phenylpropylamino)butyl]phenoxy]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(3-phenylpropylamino)butyl]phenoxy]phosphoryl]amino]propanoate (PubChem CID 164611250) has the molecular formula C39H54N7O6P and a molecular weight of 747.88 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(3-phenylpropylamino)butyl]phenoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(3-phenylpropylamino)butyl]phenoxy]phosphoryl]amino]propanoate
• PubChem CID: 164611250
• Molecular Formula: C39H54N7O6P
• Molecular Weight: 747.88 g/mol
• Exact Mass: 747.39
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(3-phenylpropylamino)butyl]phenoxy]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(C[C@H](NCCCc2ccccc2)C(=O)CC2CCCC2)cc1
• InChI: InChI=1S/C39H54N7O6P/c1-27(2)51-39(48)29(4)45-53(49,26-50-28(3)23-46-25-44-36-37(40)42-24-43-38(36)46)52-33-18-16-32(17-19-33)21-34(35(47)22-31-13-8-9-14-31)41-20-10-15-30-11-6-5-7-12-30/h5-7,11-12,16-19,24-25,27-29,31,34,41H,8-10,13-15,20-23,26H2,1-4H3,(H,45,49)(H2,40,42,43)/t28-,29+,34+,53+/m1/s1
• InChIKey: FUCKNLOKSQOISR-BRNDBFICSA-N
• XLogP: 6.26
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.88
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(3-phenylpropylamino)butyl]phenoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(3-phenylpropylamino)butyl]phenoxy]phosphoryl]amino]propanoate (CID 164611250) is propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(3-phenylpropylamino)butyl]phenoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(3-phenylpropylamino)butyl]phenoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(3-phenylpropylamino)butyl]phenoxy]phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(C[C@H](NCCCc2ccccc2)C(=O)CC2CCCC2)cc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(3-phenylpropylamino)butyl]phenoxy]phosphoryl]amino]propanoate?

The InChIKey is FUCKNLOKSQOISR-BRNDBFICSA-N. The full InChI is InChI=1S/C39H54N7O6P/c1-27(2)51-39(48)29(4)45-53(49,26-50-28(3)23-46-25-44-36-37(40)42-24-43-38(36)46)52-33-18-16-32(17-19-33)21-34(35(47)22-31-13-8-9-14-31)41-20-10-15-30-11-6-5-7-12-30/h5-7,11-12,16-19,24-25,27-29,31,34,41H,8-10,13-15,20-23,26H2,1-4H3,(H,45,49)(H2,40,42,43)/t28-,29+,34+,53+/m1/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(3-phenylpropylamino)butyl]phenoxy]phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(3-phenylpropylamino)butyl]phenoxy]phosphoryl]amino]propanoate has a molecular weight of 747.88 g/mol, XLogP of 6.26, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(3-phenylpropylamino)butyl]phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 164611250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).