propan-2-yl 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate

C28H50N7O6P — CID 170349755

About propan-2-yl 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate

propan-2-yl 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate (PubChem CID 170349755) has the molecular formula C28H50N7O6P and a molecular weight of 611.73 g/mol. Its IUPAC name is propan-2-yl 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 170349755
• Molecular Formula: C28H50N7O6P
• Molecular Weight: 611.73 g/mol
• Exact Mass: 611.36
• IUPAC Name: propan-2-yl 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate
• SMILES: CCCCCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC(CC(=O)OC(C)C)C(C)C
• InChI: InChI=1S/C28H50N7O6P/c1-9-10-11-12-13-39-27(37)28(7,8)34-42(38,33-22(19(2)3)14-23(36)41-20(4)5)18-40-21(6)15-35-17-32-24-25(29)30-16-31-26(24)35/h16-17,19-22H,9-15,18H2,1-8H3,(H2,29,30,31)(H2,33,34,38)
• InChIKey: ANEGPHGLCMCBMI-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	4.41
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 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of propan-2-yl 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate (CID 170349755) is propan-2-yl 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for propan-2-yl 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for propan-2-yl 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate is CCCCCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NC(CC(=O)OC(C)C)C(C)C.

What is the InChIKey of propan-2-yl 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

The InChIKey is ANEGPHGLCMCBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N7O6P/c1-9-10-11-12-13-39-27(37)28(7,8)34-42(38,33-22(19(2)3)14-23(36)41-20(4)5)18-40-21(6)15-35-17-32-24-25(29)30-16-31-26(24)35/h16-17,19-22H,9-15,18H2,1-8H3,(H2,29,30,31)(H2,33,34,38).

What are the key properties of propan-2-yl 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

propan-2-yl 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate has a molecular weight of 611.73 g/mol, XLogP of 4.41, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 170349755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).