benzyl (2S)-2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H27N4O10P — CID 167125595

About benzyl (2S)-2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 167125595) has the molecular formula C24H27N4O10P and a molecular weight of 562.47 g/mol. Its IUPAC name is benzyl (2S)-2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 167125595
• Molecular Formula: C24H27N4O10P
• Molecular Weight: 562.47 g/mol
• Exact Mass: 562.15
• IUPAC Name: benzyl (2S)-2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OCC1OC(n2ncc(=O)[nH]c2=O)C(O)C1O)Oc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C24H27N4O10P/c1-15(23(32)35-13-16-8-4-2-5-9-16)27-39(34,38-17-10-6-3-7-11-17)36-14-18-20(30)21(31)22(37-18)28-24(33)26-19(29)12-25-28/h2-12,15,18,20-22,30-31H,13-14H2,1H3,(H,27,34)(H,26,29,33)/t15-,18?,20?,21?,22?,39?/m0/s1
• InChIKey: XPYQCUAWSGLCFW-CBNNODENSA-N
• XLogP: 0.48
• TPSA: 191.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.47
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 167125595) is benzyl (2S)-2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OCC1OC(n2ncc(=O)[nH]c2=O)C(O)C1O)Oc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is XPYQCUAWSGLCFW-CBNNODENSA-N. The full InChI is InChI=1S/C24H27N4O10P/c1-15(23(32)35-13-16-8-4-2-5-9-16)27-39(34,38-17-10-6-3-7-11-17)36-14-18-20(30)21(31)22(37-18)28-24(33)26-19(29)12-25-28/h2-12,15,18,20-22,30-31H,13-14H2,1H3,(H,27,34)(H,26,29,33)/t15-,18?,20?,21?,22?,39?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

benzyl (2S)-2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 562.47 g/mol, XLogP of 0.48, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 167125595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).