(2S)-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-2-(octadecylamino)propanamide

C36H58N7O5P — CID 90091920

About (2S)-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-2-(octadecylamino)propanamide

(2S)-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-2-(octadecylamino)propanamide (PubChem CID 90091920) has the molecular formula C36H58N7O5P and a molecular weight of 699.88 g/mol. Its IUPAC name is (2S)-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-2-(octadecylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-2-(octadecylamino)propanamide
• PubChem CID: 90091920
• Molecular Formula: C36H58N7O5P
• Molecular Weight: 699.88 g/mol
• Exact Mass: 699.42
• IUPAC Name: (2S)-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-2-(octadecylamino)propanamide
• SMILES: CCCCCCCCCCCCCCCCCCN[C@@H](Cc1ccc(OP2(=O)CO[C@@H](Cn3cnc4c(N)ncnc43)CO2)cc1)C(N)=O
• InChI: InChI=1S/C36H58N7O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-39-32(35(38)44)23-29-18-20-30(21-19-29)48-49(45)28-46-31(25-47-49)24-43-27-42-33-34(37)40-26-41-36(33)43/h18-21,26-27,31-32,39H,2-17,22-25,28H2,1H3,(H2,38,44)(H2,37,40,41)/t31-,32-,49?/m0/s1
• InChIKey: VPEQNIFAASTXKE-IIUBTIBNSA-N
• XLogP: 7.30
• TPSA: 169.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.88
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
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 (2S)-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-2-(octadecylamino)propanamide?

The IUPAC name of (2S)-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-2-(octadecylamino)propanamide (CID 90091920) is (2S)-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-2-(octadecylamino)propanamide.

What is the SMILES notation for (2S)-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-2-(octadecylamino)propanamide?

The canonical SMILES for (2S)-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-2-(octadecylamino)propanamide is CCCCCCCCCCCCCCCCCCN[C@@H](Cc1ccc(OP2(=O)CO[C@@H](Cn3cnc4c(N)ncnc43)CO2)cc1)C(N)=O.

What is the InChIKey of (2S)-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-2-(octadecylamino)propanamide?

The InChIKey is VPEQNIFAASTXKE-IIUBTIBNSA-N. The full InChI is InChI=1S/C36H58N7O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-39-32(35(38)44)23-29-18-20-30(21-19-29)48-49(45)28-46-31(25-47-49)24-43-27-42-33-34(37)40-26-41-36(33)43/h18-21,26-27,31-32,39H,2-17,22-25,28H2,1H3,(H2,38,44)(H2,37,40,41)/t31-,32-,49?/m0/s1.

What are the key properties of (2S)-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-2-(octadecylamino)propanamide?

(2S)-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-2-(octadecylamino)propanamide has a molecular weight of 699.88 g/mol, XLogP of 7.30, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-2-(octadecylamino)propanamide is sourced from PubChem (CID 90091920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).