cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropanoylamino)propanoate

C38H50N7O8P — CID 164622078

About cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropanoylamino)propanoate

cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropanoylamino)propanoate (PubChem CID 164622078) has the molecular formula C38H50N7O8P and a molecular weight of 763.83 g/mol. Its IUPAC name is cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropanoylamino)propanoate.

Molecular Properties

• Compound Name: cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropanoylamino)propanoate
• PubChem CID: 164622078
• Molecular Formula: C38H50N7O8P
• Molecular Weight: 763.83 g/mol
• Exact Mass: 763.35
• IUPAC Name: cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropanoylamino)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)CCc2ccccc2)C(=O)OC2CCCC2)cc1
• InChI: InChI=1S/C38H50N7O8P/c1-25(2)51-37(47)27(4)44-54(49,24-50-26(3)21-45-23-42-34-35(39)40-22-41-36(34)45)53-31-17-14-29(15-18-31)20-32(38(48)52-30-12-8-9-13-30)43-33(46)19-16-28-10-6-5-7-11-28/h5-7,10-11,14-15,17-18,22-23,25-27,30,32H,8-9,12-13,16,19-21,24H2,1-4H3,(H,43,46)(H,44,49)(H2,39,40,41)/t26-,27+,32+,54+/m1/s1
• InChIKey: GMUDIWOGCRNFAE-GZGIXZNCSA-N
• XLogP: 5.12
• 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	5.12
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 cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropanoylamino)propanoate?

The IUPAC name of cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropanoylamino)propanoate (CID 164622078) is cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropanoylamino)propanoate.

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

The canonical SMILES for cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropanoylamino)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)CCc2ccccc2)C(=O)OC2CCCC2)cc1.

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

The InChIKey is GMUDIWOGCRNFAE-GZGIXZNCSA-N. The full InChI is InChI=1S/C38H50N7O8P/c1-25(2)51-37(47)27(4)44-54(49,24-50-26(3)21-45-23-42-34-35(39)40-22-41-36(34)45)53-31-17-14-29(15-18-31)20-32(38(48)52-30-12-8-9-13-30)43-33(46)19-16-28-10-6-5-7-11-28/h5-7,10-11,14-15,17-18,22-23,25-27,30,32H,8-9,12-13,16,19-21,24H2,1-4H3,(H,43,46)(H,44,49)(H2,39,40,41)/t26-,27+,32+,54+/m1/s1.

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

cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropanoylamino)propanoate has a molecular weight of 763.83 g/mol, XLogP of 5.12, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropanoylamino)propanoate is sourced from PubChem (CID 164622078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).