4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one

C23H28N5O7P — CID 76555680

About 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one

4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one (PubChem CID 76555680) has the molecular formula C23H28N5O7P and a molecular weight of 517.48 g/mol. Its IUPAC name is 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one
• PubChem CID: 76555680
• Molecular Formula: C23H28N5O7P
• Molecular Weight: 517.48 g/mol
• Exact Mass: 517.17
• IUPAC Name: 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one
• SMILES: Cc1ccccc1COP(=O)(NCc1ccccc1)OCC1OC(n2cnc(N)nc2=O)C(O)C1O
• InChI: InChI=1S/C23H28N5O7P/c1-15-7-5-6-10-17(15)12-33-36(32,26-11-16-8-3-2-4-9-16)34-13-18-19(29)20(30)21(35-18)28-14-25-22(24)27-23(28)31/h2-10,14,18-21,29-30H,11-13H2,1H3,(H,26,32)(H2,24,27,31)
• InChIKey: WCCYRBIWGPGKQW-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 171.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.48
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one?

The IUPAC name of 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one (CID 76555680) is 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one.

What is the SMILES notation for 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one?

The canonical SMILES for 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one is Cc1ccccc1COP(=O)(NCc1ccccc1)OCC1OC(n2cnc(N)nc2=O)C(O)C1O.

What is the InChIKey of 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one?

The InChIKey is WCCYRBIWGPGKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N5O7P/c1-15-7-5-6-10-17(15)12-33-36(32,26-11-16-8-3-2-4-9-16)34-13-18-19(29)20(30)21(35-18)28-14-25-22(24)27-23(28)31/h2-10,14,18-21,29-30H,11-13H2,1H3,(H,26,32)(H2,24,27,31).

What are the key properties of 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one?

4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one has a molecular weight of 517.48 g/mol, XLogP of 1.28, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one is sourced from PubChem (CID 76555680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).