[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]propan-2-yl]amino]phosphanium

C27H34F3N7O9P+ — CID 174117205

About [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]propan-2-yl]amino]phosphanium

[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]propan-2-yl]amino]phosphanium (PubChem CID 174117205) has the molecular formula C27H34F3N7O9P+ and a molecular weight of 688.58 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]propan-2-yl]amino]phosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]propan-2-yl]amino]phosphanium
• PubChem CID: 174117205
• Molecular Formula: C27H34F3N7O9P+
• Molecular Weight: 688.58 g/mol
• Exact Mass: 688.21
• IUPAC Name: [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]propan-2-yl]amino]phosphanium
• SMILES: CC(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](C#N)(CO[P+](=O)N[C@@H](C)C(=O)OCC2CCN(CC(F)(F)F)CC2)[C@H]1OC(C)=O
• InChI: InChI=1S/C27H34F3N7O9P/c1-15(25(40)42-10-18-6-8-36(9-7-18)12-27(28,29)30)35-47(41)43-13-26(11-31)23(45-17(3)39)22(44-16(2)38)21(46-26)19-4-5-20-24(32)33-14-34-37(19)20/h4-5,14-15,18,21-23H,6-10,12-13H2,1-3H3,(H,35,41)(H2,32,33,34)/q+1/t15-,21-,22-,23-,26+/m0/s1
• InChIKey: GAZLNONGCDKNEQ-SJCNPMILSA-N
• XLogP: 1.98
• TPSA: 209.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.58
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]propan-2-yl]amino]phosphanium?

The IUPAC name of [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]propan-2-yl]amino]phosphanium (CID 174117205) is [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]propan-2-yl]amino]phosphanium.

What is the SMILES notation for [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]propan-2-yl]amino]phosphanium?

The canonical SMILES for [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]propan-2-yl]amino]phosphanium is CC(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](C#N)(CO[P+](=O)N[C@@H](C)C(=O)OCC2CCN(CC(F)(F)F)CC2)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]propan-2-yl]amino]phosphanium?

The InChIKey is GAZLNONGCDKNEQ-SJCNPMILSA-N. The full InChI is InChI=1S/C27H34F3N7O9P/c1-15(25(40)42-10-18-6-8-36(9-7-18)12-27(28,29)30)35-47(41)43-13-26(11-31)23(45-17(3)39)22(44-16(2)38)21(46-26)19-4-5-20-24(32)33-14-34-37(19)20/h4-5,14-15,18,21-23H,6-10,12-13H2,1-3H3,(H,35,41)(H2,32,33,34)/q+1/t15-,21-,22-,23-,26+/m0/s1.

What are the key properties of [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]propan-2-yl]amino]phosphanium?

[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]propan-2-yl]amino]phosphanium has a molecular weight of 688.58 g/mol, XLogP of 1.98, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]propan-2-yl]amino]phosphanium is sourced from PubChem (CID 174117205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).