N-methyl-9-[(2R)-2-[[(2-methylphenyl)methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]methoxy]propyl]purin-6-amine oxide

C24H35N6O6P — CID 163533217

About N-methyl-9-[(2R)-2-[[(2-methylphenyl)methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]methoxy]propyl]purin-6-amine oxide

N-methyl-9-[(2R)-2-[[(2-methylphenyl)methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]methoxy]propyl]purin-6-amine oxide (PubChem CID 163533217) has the molecular formula C24H35N6O6P and a molecular weight of 534.55 g/mol. Its IUPAC name is N-methyl-9-[(2R)-2-[[(2-methylphenyl)methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]methoxy]propyl]purin-6-amine oxide.

Molecular Properties

• Compound Name: N-methyl-9-[(2R)-2-[[(2-methylphenyl)methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]methoxy]propyl]purin-6-amine oxide
• PubChem CID: 163533217
• Molecular Formula: C24H35N6O6P
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.24
• IUPAC Name: N-methyl-9-[(2R)-2-[[(2-methylphenyl)methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]methoxy]propyl]purin-6-amine oxide
• SMILES: Cc1ccccc1CO[P@](=O)(CO[C@H](C)Cn1cnc2c([NH+](C)[O-])ncnc21)N[C@H](C)C(=O)OC(C)C
• InChI: InChI=1S/C24H35N6O6P/c1-16(2)36-24(31)19(5)28-37(33,35-12-20-10-8-7-9-17(20)3)15-34-18(4)11-30-14-27-21-22(29(6)32)25-13-26-23(21)30/h7-10,13-14,16,18-19,29H,11-12,15H2,1-6H3,(H,28,33)/t18-,19-,37-/m1/s1
• InChIKey: DUTAGDJRSUDCMZ-AJGZLTHWSA-N
• XLogP: 2.48
• TPSA: 144.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-9-[(2R)-2-[[(2-methylphenyl)methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]methoxy]propyl]purin-6-amine oxide?

The IUPAC name of N-methyl-9-[(2R)-2-[[(2-methylphenyl)methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]methoxy]propyl]purin-6-amine oxide (CID 163533217) is N-methyl-9-[(2R)-2-[[(2-methylphenyl)methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]methoxy]propyl]purin-6-amine oxide.

What is the SMILES notation for N-methyl-9-[(2R)-2-[[(2-methylphenyl)methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]methoxy]propyl]purin-6-amine oxide?

The canonical SMILES for N-methyl-9-[(2R)-2-[[(2-methylphenyl)methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]methoxy]propyl]purin-6-amine oxide is Cc1ccccc1CO[P@](=O)(CO[C@H](C)Cn1cnc2c([NH+](C)[O-])ncnc21)N[C@H](C)C(=O)OC(C)C.

What is the InChIKey of N-methyl-9-[(2R)-2-[[(2-methylphenyl)methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]methoxy]propyl]purin-6-amine oxide?

The InChIKey is DUTAGDJRSUDCMZ-AJGZLTHWSA-N. The full InChI is InChI=1S/C24H35N6O6P/c1-16(2)36-24(31)19(5)28-37(33,35-12-20-10-8-7-9-17(20)3)15-34-18(4)11-30-14-27-21-22(29(6)32)25-13-26-23(21)30/h7-10,13-14,16,18-19,29H,11-12,15H2,1-6H3,(H,28,33)/t18-,19-,37-/m1/s1.

What are the key properties of N-methyl-9-[(2R)-2-[[(2-methylphenyl)methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]methoxy]propyl]purin-6-amine oxide?

N-methyl-9-[(2R)-2-[[(2-methylphenyl)methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]methoxy]propyl]purin-6-amine oxide has a molecular weight of 534.55 g/mol, XLogP of 2.48, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-9-[(2R)-2-[[(2-methylphenyl)methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]methoxy]propyl]purin-6-amine oxide is sourced from PubChem (CID 163533217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).