propan-2-yl (2S)-2-[[[(2R,4S,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H30N7O8P — CID 156627066

About propan-2-yl (2S)-2-[[[(2R,4S,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,4S,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 156627066) has the molecular formula C24H30N7O8P and a molecular weight of 575.52 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,4S,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,4S,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 156627066
• Molecular Formula: C24H30N7O8P
• Molecular Weight: 575.52 g/mol
• Exact Mass: 575.19
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,4S,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#C[C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](c2cnc3c(N)nc(N)nn23)[C@@H](O)C1O
• InChI: InChI=1S/C24H30N7O8P/c1-5-24(19(33)17(32)18(38-24)16-11-27-21-20(25)28-23(26)29-31(16)21)12-36-40(35,39-15-9-7-6-8-10-15)30-14(4)22(34)37-13(2)3/h1,6-11,13-14,17-19,32-33H,12H2,2-4H3,(H,30,35)(H4,25,26,28,29)/t14-,17+,18-,19?,24+,40-/m0/s1
• InChIKey: BIDPEHVLBJTZFY-SEWILUGUSA-N
• XLogP: 0.59
• TPSA: 218.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.52
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,4S,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,4S,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 156627066) is propan-2-yl (2S)-2-[[[(2R,4S,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,4S,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,4S,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#C[C@]1(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](c2cnc3c(N)nc(N)nn23)[C@@H](O)C1O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,4S,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is BIDPEHVLBJTZFY-SEWILUGUSA-N. The full InChI is InChI=1S/C24H30N7O8P/c1-5-24(19(33)17(32)18(38-24)16-11-27-21-20(25)28-23(26)29-31(16)21)12-36-40(35,39-15-9-7-6-8-10-15)30-14(4)22(34)37-13(2)3/h1,6-11,13-14,17-19,32-33H,12H2,2-4H3,(H,30,35)(H4,25,26,28,29)/t14-,17+,18-,19?,24+,40-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,4S,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,4S,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 575.52 g/mol, XLogP of 0.59, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,4S,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156627066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).