N-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hydroxy-2-methyl-1-pentoxypropan-2-yl)amino]phosphoryl]-2-methoxybenzamide

C26H40N7O6P — CID 167269754

About N-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hydroxy-2-methyl-1-pentoxypropan-2-yl)amino]phosphoryl]-2-methoxybenzamide

N-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hydroxy-2-methyl-1-pentoxypropan-2-yl)amino]phosphoryl]-2-methoxybenzamide (PubChem CID 167269754) has the molecular formula C26H40N7O6P and a molecular weight of 577.62 g/mol. Its IUPAC name is N-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hydroxy-2-methyl-1-pentoxypropan-2-yl)amino]phosphoryl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hydroxy-2-methyl-1-pentoxypropan-2-yl)amino]phosphoryl]-2-methoxybenzamide
• PubChem CID: 167269754
• Molecular Formula: C26H40N7O6P
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.28
• IUPAC Name: N-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hydroxy-2-methyl-1-pentoxypropan-2-yl)amino]phosphoryl]-2-methoxybenzamide
• SMILES: CCCCCOC(O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C26H40N7O6P/c1-6-7-10-13-38-25(35)26(3,4)32-40(36,31-24(34)19-11-8-9-12-20(19)37-5)17-39-18(2)14-33-16-30-21-22(27)28-15-29-23(21)33/h8-9,11-12,15-16,18,25,35H,6-7,10,13-14,17H2,1-5H3,(H2,27,28,29)(H2,31,32,34,36)/t18-,25?,40?/m1/s1
• InChIKey: JKUMNOXDWMURCH-IJXLAUNBSA-N
• XLogP: 3.30
• TPSA: 175.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.62
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hydroxy-2-methyl-1-pentoxypropan-2-yl)amino]phosphoryl]-2-methoxybenzamide?

The IUPAC name of N-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hydroxy-2-methyl-1-pentoxypropan-2-yl)amino]phosphoryl]-2-methoxybenzamide (CID 167269754) is N-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hydroxy-2-methyl-1-pentoxypropan-2-yl)amino]phosphoryl]-2-methoxybenzamide.

What is the SMILES notation for N-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hydroxy-2-methyl-1-pentoxypropan-2-yl)amino]phosphoryl]-2-methoxybenzamide?

The canonical SMILES for N-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hydroxy-2-methyl-1-pentoxypropan-2-yl)amino]phosphoryl]-2-methoxybenzamide is CCCCCOC(O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(=O)c1ccccc1OC.

What is the InChIKey of N-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hydroxy-2-methyl-1-pentoxypropan-2-yl)amino]phosphoryl]-2-methoxybenzamide?

The InChIKey is JKUMNOXDWMURCH-IJXLAUNBSA-N. The full InChI is InChI=1S/C26H40N7O6P/c1-6-7-10-13-38-25(35)26(3,4)32-40(36,31-24(34)19-11-8-9-12-20(19)37-5)17-39-18(2)14-33-16-30-21-22(27)28-15-29-23(21)33/h8-9,11-12,15-16,18,25,35H,6-7,10,13-14,17H2,1-5H3,(H2,27,28,29)(H2,31,32,34,36)/t18-,25?,40?/m1/s1.

What are the key properties of N-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hydroxy-2-methyl-1-pentoxypropan-2-yl)amino]phosphoryl]-2-methoxybenzamide?

N-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hydroxy-2-methyl-1-pentoxypropan-2-yl)amino]phosphoryl]-2-methoxybenzamide has a molecular weight of 577.62 g/mol, XLogP of 3.30, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hydroxy-2-methyl-1-pentoxypropan-2-yl)amino]phosphoryl]-2-methoxybenzamide is sourced from PubChem (CID 167269754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).