cyclopentyl (2R)-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-(phenylmethoxycarbonylamino)propanoate

C37H48N7O9P — CID 164612598

About cyclopentyl (2R)-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-(phenylmethoxycarbonylamino)propanoate

cyclopentyl (2R)-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-(phenylmethoxycarbonylamino)propanoate (PubChem CID 164612598) has the molecular formula C37H48N7O9P and a molecular weight of 765.81 g/mol. Its IUPAC name is cyclopentyl (2R)-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-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: cyclopentyl (2R)-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-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 164612598
• Molecular Formula: C37H48N7O9P
• Molecular Weight: 765.81 g/mol
• Exact Mass: 765.33
• IUPAC Name: cyclopentyl (2R)-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-(phenylmethoxycarbonylamino)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)OC2CCCC2)cc1
• InChI: InChI=1S/C37H48N7O9P/c1-24(2)51-35(45)26(4)43-54(48,23-50-25(3)19-44-22-41-32-33(38)39-21-40-34(32)44)53-30-16-14-27(15-17-30)18-31(36(46)52-29-12-8-9-13-29)42-37(47)49-20-28-10-6-5-7-11-28/h5-7,10-11,14-17,21-22,24-26,29,31H,8-9,12-13,18-20,23H2,1-4H3,(H,42,47)(H,43,48)(H2,38,39,40)/t25-,26+,31-,54+/m1/s1
• InChIKey: VFPAMBRAQUNXEJ-QGKLQTASSA-N
• XLogP: 5.30
• TPSA: 208.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.81
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2R)-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-(phenylmethoxycarbonylamino)propanoate?

The IUPAC name of cyclopentyl (2R)-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-(phenylmethoxycarbonylamino)propanoate (CID 164612598) is cyclopentyl (2R)-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-(phenylmethoxycarbonylamino)propanoate.

What is the SMILES notation for cyclopentyl (2R)-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-(phenylmethoxycarbonylamino)propanoate?

The canonical SMILES for cyclopentyl (2R)-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-(phenylmethoxycarbonylamino)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)OC2CCCC2)cc1.

What is the InChIKey of cyclopentyl (2R)-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-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is VFPAMBRAQUNXEJ-QGKLQTASSA-N. The full InChI is InChI=1S/C37H48N7O9P/c1-24(2)51-35(45)26(4)43-54(48,23-50-25(3)19-44-22-41-32-33(38)39-21-40-34(32)44)53-30-16-14-27(15-17-30)18-31(36(46)52-29-12-8-9-13-29)42-37(47)49-20-28-10-6-5-7-11-28/h5-7,10-11,14-17,21-22,24-26,29,31H,8-9,12-13,18-20,23H2,1-4H3,(H,42,47)(H,43,48)(H2,38,39,40)/t25-,26+,31-,54+/m1/s1.

What are the key properties of cyclopentyl (2R)-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-(phenylmethoxycarbonylamino)propanoate?

cyclopentyl (2R)-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-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 765.81 g/mol, XLogP of 5.30, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (2R)-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-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 164612598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).