propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate

C27H48N7O6P — CID 126578228

About propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate

propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate (PubChem CID 126578228) has the molecular formula C27H48N7O6P and a molecular weight of 597.70 g/mol. Its IUPAC name is propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 126578228
• Molecular Formula: C27H48N7O6P
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.34
• IUPAC Name: propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate
• SMILES: CCCCCOC(=O)C(C)(C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](CC(=O)OC(C)C)C(C)C
• InChI: InChI=1S/C27H48N7O6P/c1-9-10-11-12-38-26(36)27(7,8)33-41(37,32-21(18(2)3)13-22(35)40-19(4)5)17-39-20(6)14-34-16-31-23-24(28)29-15-30-25(23)34/h15-16,18-21H,9-14,17H2,1-8H3,(H2,28,29,30)(H2,32,33,37)/t20-,21+,41-/m1/s1
• InChIKey: CCZZXMNAXZPKQB-BFOUEQBESA-N
• XLogP: 4.02
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	4.02
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 propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate (CID 126578228) is propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate is CCCCCOC(=O)C(C)(C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](CC(=O)OC(C)C)C(C)C.

What is the InChIKey of propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

The InChIKey is CCZZXMNAXZPKQB-BFOUEQBESA-N. The full InChI is InChI=1S/C27H48N7O6P/c1-9-10-11-12-38-26(36)27(7,8)33-41(37,32-21(18(2)3)13-22(35)40-19(4)5)17-39-20(6)14-34-16-31-23-24(28)29-15-30-25(23)34/h15-16,18-21H,9-14,17H2,1-8H3,(H2,28,29,30)(H2,32,33,37)/t20-,21+,41-/m1/s1.

What are the key properties of propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate has a molecular weight of 597.70 g/mol, XLogP of 4.02, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 126578228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).