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

C20H27N4O10P — CID 164541226

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

propan-2-yl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 164541226) has the molecular formula C20H27N4O10P and a molecular weight of 514.43 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 164541226
• Molecular Formula: C20H27N4O10P
• Molecular Weight: 514.43 g/mol
• Exact Mass: 514.15
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)C(O)C1O)Oc1ccccc1
• InChI: InChI=1S/C20H27N4O10P/c1-11(2)32-19(28)12(3)23-35(30,34-13-7-5-4-6-8-13)31-10-14-16(26)17(27)18(33-14)24-20(29)22-15(25)9-21-24/h4-9,11-12,14,16-18,26-27H,10H2,1-3H3,(H,23,30)(H,22,25,29)/t12-,14+,16?,17?,18+,35?/m0/s1
• InChIKey: RSEVLDLWEGATHO-NQSRYBAOSA-N
• XLogP: -0.32
• TPSA: 191.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	-0.32
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 propan-2-yl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 164541226) is propan-2-yl (2S)-2-[[[(2R,5R)-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 propan-2-yl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

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

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

The InChIKey is RSEVLDLWEGATHO-NQSRYBAOSA-N. The full InChI is InChI=1S/C20H27N4O10P/c1-11(2)32-19(28)12(3)23-35(30,34-13-7-5-4-6-8-13)31-10-14-16(26)17(27)18(33-14)24-20(29)22-15(25)9-21-24/h4-9,11-12,14,16-18,26-27H,10H2,1-3H3,(H,23,30)(H,22,25,29)/t12-,14+,16?,17?,18+,35?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 514.43 g/mol, XLogP of -0.32, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 164541226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).