[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium

C27H40FN5O9P+ — CID 166753789

About [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium

[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium (PubChem CID 166753789) has the molecular formula C27H40FN5O9P+ and a molecular weight of 628.62 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium
• PubChem CID: 166753789
• Molecular Formula: C27H40FN5O9P+
• Molecular Weight: 628.62 g/mol
• Exact Mass: 628.25
• IUPAC Name: [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium
• SMILES: CCC(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](CF)(CO[P+](=O)N[C@@H](C)C(=O)OCC(CC)CC)[C@H]1OC(=O)CC
• InChI: InChI=1S/C27H40FN5O9P/c1-6-17(7-2)12-38-26(36)16(5)32-43(37)39-14-27(13-28)24(41-21(35)9-4)23(40-20(34)8-3)22(42-27)18-10-11-19-25(29)30-15-31-33(18)19/h10-11,15-17,22-24H,6-9,12-14H2,1-5H3,(H,32,37)(H2,29,30,31)/q+1/t16-,22-,23-,24-,27+/m0/s1
• InChIKey: NRODBOQVQSLKBR-XLZUNDNBSA-N
• XLogP: 3.37
• TPSA: 182.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.62
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium?

The IUPAC name of [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium (CID 166753789) is [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium.

What is the SMILES notation for [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium?

The canonical SMILES for [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium is CCC(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](CF)(CO[P+](=O)N[C@@H](C)C(=O)OCC(CC)CC)[C@H]1OC(=O)CC.

What is the InChIKey of [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium?

The InChIKey is NRODBOQVQSLKBR-XLZUNDNBSA-N. The full InChI is InChI=1S/C27H40FN5O9P/c1-6-17(7-2)12-38-26(36)16(5)32-43(37)39-14-27(13-28)24(41-21(35)9-4)23(40-20(34)8-3)22(42-27)18-10-11-19-25(29)30-15-31-33(18)19/h10-11,15-17,22-24H,6-9,12-14H2,1-5H3,(H,32,37)(H2,29,30,31)/q+1/t16-,22-,23-,24-,27+/m0/s1.

What are the key properties of [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium?

[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium has a molecular weight of 628.62 g/mol, XLogP of 3.37, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium is sourced from PubChem (CID 166753789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).