2,3-dimethylpentyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphoryl]amino]propanoate

C38H71N6O6P — CID 72944473

About 2,3-dimethylpentyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphoryl]amino]propanoate

2,3-dimethylpentyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphoryl]amino]propanoate (PubChem CID 72944473) has the molecular formula C38H71N6O6P and a molecular weight of 739.00 g/mol. Its IUPAC name is 2,3-dimethylpentyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,3-dimethylpentyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphoryl]amino]propanoate
• PubChem CID: 72944473
• Molecular Formula: C38H71N6O6P
• Molecular Weight: 739.00 g/mol
• Exact Mass: 738.52
• IUPAC Name: 2,3-dimethylpentyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphoryl]amino]propanoate
• SMILES: CCCCCCCCCCCCCCCCOCCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OCC(C)C(C)CC
• InChI: InChI=1S/C38H71N6O6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-47-24-22-25-50-51(46,43-34(6)38(45)48-27-32(4)31(3)8-2)30-49-33(5)26-44-29-42-35-36(39)40-28-41-37(35)44/h28-29,31-34H,7-27,30H2,1-6H3,(H,43,46)(H2,39,40,41)/t31?,32?,33-,34+,51?/m1/s1
• InChIKey: XBCJIKLAVHIASL-RXPNQIGSSA-N
• XLogP: 9.07
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.00
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 2,3-dimethylpentyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphoryl]amino]propanoate?

The IUPAC name of 2,3-dimethylpentyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphoryl]amino]propanoate (CID 72944473) is 2,3-dimethylpentyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for 2,3-dimethylpentyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphoryl]amino]propanoate?

The canonical SMILES for 2,3-dimethylpentyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphoryl]amino]propanoate is CCCCCCCCCCCCCCCCOCCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OCC(C)C(C)CC.

What is the InChIKey of 2,3-dimethylpentyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphoryl]amino]propanoate?

The InChIKey is XBCJIKLAVHIASL-RXPNQIGSSA-N. The full InChI is InChI=1S/C38H71N6O6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-47-24-22-25-50-51(46,43-34(6)38(45)48-27-32(4)31(3)8-2)30-49-33(5)26-44-29-42-35-36(39)40-28-41-37(35)44/h28-29,31-34H,7-27,30H2,1-6H3,(H,43,46)(H2,39,40,41)/t31?,32?,33-,34+,51?/m1/s1.

What are the key properties of 2,3-dimethylpentyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphoryl]amino]propanoate?

2,3-dimethylpentyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphoryl]amino]propanoate has a molecular weight of 739.00 g/mol, XLogP of 9.07, 32 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethylpentyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 72944473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).