[[(2R,3R,4R,5S)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C20H24FN4O13P3 — CID 134168005

IUPAC[[(2R,3R,4R,5S)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](F)[C@@H]1O
InChIInChI=1S/C20H24FN4O13P3/c1-2-20(10-35-40(31,32)38-41(33,34)37-39(28,29)30)17(26)15(21)16(36-20)13-8-9-14-18(22-11-23-25(13)14)24-19(27)12-6-4-3-5-7-12/h3-9,11,15-17,26H,2,10H2,1H3,(H,31,32)(H,33,34)(H2,28,29,30)(H,22,23,24,27)/t15-,16-,17-,20+/m0/s1
InChIKeyKJKLZKXUYZJQEB-OGNFBWPZSA-N
MW640.35 g/mol
LogP2.24
Rot. Bonds11

About [[(2R,3R,4R,5S)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5S)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 134168005) has the molecular formula C20H24FN4O13P3 and a molecular weight of 640.35 g/mol. Its IUPAC name is [[(2R,3R,4R,5S)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5S)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID134168005
Molecular FormulaC20H24FN4O13P3
Molecular Weight640.35 g/mol
Exact Mass640.05
IUPAC Name[[(2R,3R,4R,5S)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](F)[C@@H]1O
InChIInChI=1S/C20H24FN4O13P3/c1-2-20(10-35-40(31,32)38-41(33,34)37-39(28,29)30)17(26)15(21)16(36-20)13-8-9-14-18(22-11-23-25(13)14)24-19(27)12-6-4-3-5-7-12/h3-9,11,15-17,26H,2,10H2,1H3,(H,31,32)(H,33,34)(H2,28,29,30)(H,22,23,24,27)/t15-,16-,17-,20+/m0/s1
InChIKeyKJKLZKXUYZJQEB-OGNFBWPZSA-N
XLogP2.24
TPSA248.57 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.35
LogP ≤ 52.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
CID 160515027
N-[7-[(2S,3R,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
CID 159091008
2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835841
formonitrile;N-[7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
CID 166531570
tert-butyl N-[7-[(3aS,4R,6S,6aS)-4-ethyl-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
CID 118070500
(2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 166746547
N-[7-[(2S,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide
CID 118683760
propyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 159518192
[7-[(3aS,6S,6aS)-4,4-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid
CID 118060958
propan-2-yl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835808
[[(2R,3S,5R)-5-cyano-3-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171807813
[(2R,3S,4R,5S)-5-[4-(2-ethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-2-methyloxolan-2-yl]methyl 2-ethylbutanoate
CID 169174562

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5S)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5S)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 134168005) is [[(2R,3R,4R,5S)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5S)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5S)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](F)[C@@H]1O.
What is the InChIKey of [[(2R,3R,4R,5S)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is KJKLZKXUYZJQEB-OGNFBWPZSA-N. The full InChI is InChI=1S/C20H24FN4O13P3/c1-2-20(10-35-40(31,32)38-41(33,34)37-39(28,29)30)17(26)15(21)16(36-20)13-8-9-14-18(22-11-23-25(13)14)24-19(27)12-6-4-3-5-7-12/h3-9,11,15-17,26H,2,10H2,1H3,(H,31,32)(H,33,34)(H2,28,29,30)(H,22,23,24,27)/t15-,16-,17-,20+/m0/s1.
What are the key properties of [[(2R,3R,4R,5S)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4R,5S)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 640.35 g/mol, XLogP of 2.24, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5S)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 134168005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).