1-[(2S,4R,5R)-5-(hydroxymethyl)-4-[4-[[(8-methoxy-2-oxochromen-3-yl)methylamino]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C24H26N6O7 — CID 50901449

About 1-[(2S,4R,5R)-5-(hydroxymethyl)-4-[4-[[(8-methoxy-2-oxochromen-3-yl)methylamino]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2S,4R,5R)-5-(hydroxymethyl)-4-[4-[[(8-methoxy-2-oxochromen-3-yl)methylamino]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 50901449) has the molecular formula C24H26N6O7 and a molecular weight of 510.51 g/mol. Its IUPAC name is 1-[(2S,4R,5R)-5-(hydroxymethyl)-4-[4-[[(8-methoxy-2-oxochromen-3-yl)methylamino]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2S,4R,5R)-5-(hydroxymethyl)-4-[4-[[(8-methoxy-2-oxochromen-3-yl)methylamino]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 50901449
• Molecular Formula: C24H26N6O7
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.19
• IUPAC Name: 1-[(2S,4R,5R)-5-(hydroxymethyl)-4-[4-[[(8-methoxy-2-oxochromen-3-yl)methylamino]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1cccc2cc(CNCc3cn([C@@H]4C[C@@H](n5cc(C)c(=O)[nH]c5=O)O[C@H]4CO)nn3)c(=O)oc12
• InChI: InChI=1S/C24H26N6O7/c1-13-10-29(24(34)26-22(13)32)20-7-17(19(12-31)36-20)30-11-16(27-28-30)9-25-8-15-6-14-4-3-5-18(35-2)21(14)37-23(15)33/h3-6,10-11,17,19-20,25,31H,7-9,12H2,1-2H3,(H,26,32,34)/t17-,19+,20+/m1/s1
• InChIKey: FNZGUQDFLUAMQC-HOJAQTOUSA-N
• XLogP: 0.36
• TPSA: 166.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5R)-5-(hydroxymethyl)-4-[4-[[(8-methoxy-2-oxochromen-3-yl)methylamino]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2S,4R,5R)-5-(hydroxymethyl)-4-[4-[[(8-methoxy-2-oxochromen-3-yl)methylamino]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 50901449) is 1-[(2S,4R,5R)-5-(hydroxymethyl)-4-[4-[[(8-methoxy-2-oxochromen-3-yl)methylamino]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2S,4R,5R)-5-(hydroxymethyl)-4-[4-[[(8-methoxy-2-oxochromen-3-yl)methylamino]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2S,4R,5R)-5-(hydroxymethyl)-4-[4-[[(8-methoxy-2-oxochromen-3-yl)methylamino]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1cccc2cc(CNCc3cn([C@@H]4C[C@@H](n5cc(C)c(=O)[nH]c5=O)O[C@H]4CO)nn3)c(=O)oc12.

What is the InChIKey of 1-[(2S,4R,5R)-5-(hydroxymethyl)-4-[4-[[(8-methoxy-2-oxochromen-3-yl)methylamino]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is FNZGUQDFLUAMQC-HOJAQTOUSA-N. The full InChI is InChI=1S/C24H26N6O7/c1-13-10-29(24(34)26-22(13)32)20-7-17(19(12-31)36-20)30-11-16(27-28-30)9-25-8-15-6-14-4-3-5-18(35-2)21(14)37-23(15)33/h3-6,10-11,17,19-20,25,31H,7-9,12H2,1-2H3,(H,26,32,34)/t17-,19+,20+/m1/s1.

What are the key properties of 1-[(2S,4R,5R)-5-(hydroxymethyl)-4-[4-[[(8-methoxy-2-oxochromen-3-yl)methylamino]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2S,4R,5R)-5-(hydroxymethyl)-4-[4-[[(8-methoxy-2-oxochromen-3-yl)methylamino]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 510.51 g/mol, XLogP of 0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R,5R)-5-(hydroxymethyl)-4-[4-[[(8-methoxy-2-oxochromen-3-yl)methylamino]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 50901449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).