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

C38H50N7O8P — CID 164614933

About propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(phenylmethoxycarbonylamino)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-(phenylmethoxycarbonylamino)butyl]phenoxy]phosphoryl]amino]propanoate (PubChem CID 164614933) has the molecular formula C38H50N7O8P and a molecular weight of 763.83 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-(phenylmethoxycarbonylamino)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-(phenylmethoxycarbonylamino)butyl]phenoxy]phosphoryl]amino]propanoate
• PubChem CID: 164614933
• Molecular Formula: C38H50N7O8P
• Molecular Weight: 763.83 g/mol
• Exact Mass: 763.35
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(phenylmethoxycarbonylamino)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](NC(=O)OCc2ccccc2)C(=O)CC2CCCC2)cc1
• InChI: InChI=1S/C38H50N7O8P/c1-25(2)52-37(47)27(4)44-54(49,24-51-26(3)20-45-23-42-34-35(39)40-22-41-36(34)45)53-31-16-14-29(15-17-31)18-32(33(46)19-28-10-8-9-11-28)43-38(48)50-21-30-12-6-5-7-13-30/h5-7,12-17,22-23,25-28,32H,8-11,18-21,24H2,1-4H3,(H,43,48)(H,44,49)(H2,39,40,41)/t26-,27+,32+,54-/m1/s1
• InChIKey: PUZZUCOVCRWYQD-ARQAEGQQSA-N
• XLogP: 5.96
• TPSA: 198.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.83
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-(phenylmethoxycarbonylamino)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-(phenylmethoxycarbonylamino)butyl]phenoxy]phosphoryl]amino]propanoate (CID 164614933) is propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(phenylmethoxycarbonylamino)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-(phenylmethoxycarbonylamino)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-(phenylmethoxycarbonylamino)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](NC(=O)OCc2ccccc2)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-(phenylmethoxycarbonylamino)butyl]phenoxy]phosphoryl]amino]propanoate?

The InChIKey is PUZZUCOVCRWYQD-ARQAEGQQSA-N. The full InChI is InChI=1S/C38H50N7O8P/c1-25(2)52-37(47)27(4)44-54(49,24-51-26(3)20-45-23-42-34-35(39)40-22-41-36(34)45)53-31-16-14-29(15-17-31)18-32(33(46)19-28-10-8-9-11-28)43-38(48)50-21-30-12-6-5-7-13-30/h5-7,12-17,22-23,25-28,32H,8-11,18-21,24H2,1-4H3,(H,43,48)(H,44,49)(H2,39,40,41)/t26-,27+,32+,54-/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-(phenylmethoxycarbonylamino)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-(phenylmethoxycarbonylamino)butyl]phenoxy]phosphoryl]amino]propanoate has a molecular weight of 763.83 g/mol, XLogP of 5.96, 19 rotatable bonds, 3 hydrogen bond donors, and 13 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-(phenylmethoxycarbonylamino)butyl]phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 164614933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).