[[(1R,3R,4R,7S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H16N5O13P3 — CID 90125344

IUPAC[[(1R,3R,4R,7S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESN#C[C@@]1(c2ccc3c(N)ncnn23)O[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO[C@@H]1[C@@H]2O
InChIInChI=1S/C13H16N5O13P3/c14-3-13(8-2-1-7-11(15)16-6-17-18(7)8)10-9(19)12(29-13,4-27-10)5-28-33(23,24)31-34(25,26)30-32(20,21)22/h1-2,6,9-10,19H,4-5H2,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)/t9-,10+,12+,13-/m0/s1
InChIKeyDCECFAVYLGUFOB-YGNMPJRFSA-N
MW543.22 g/mol
LogP-1.10
Rot. Bonds8

About [[(1R,3R,4R,7S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1R,3R,4R,7S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90125344) has the molecular formula C13H16N5O13P3 and a molecular weight of 543.22 g/mol. Its IUPAC name is [[(1R,3R,4R,7S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(1R,3R,4R,7S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID90125344
Molecular FormulaC13H16N5O13P3
Molecular Weight543.22 g/mol
Exact Mass543.00
IUPAC Name[[(1R,3R,4R,7S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESN#C[C@@]1(c2ccc3c(N)ncnn23)O[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO[C@@H]1[C@@H]2O
InChIInChI=1S/C13H16N5O13P3/c14-3-13(8-2-1-7-11(15)16-6-17-18(7)8)10-9(19)12(29-13,4-27-10)5-28-33(23,24)31-34(25,26)30-32(20,21)22/h1-2,6,9-10,19H,4-5H2,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)/t9-,10+,12+,13-/m0/s1
InChIKeyDCECFAVYLGUFOB-YGNMPJRFSA-N
XLogP-1.10
TPSA278.51 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500543.22
LogP ≤ 5-1.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [[(1R,3R,4R,7S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2,3,4-trimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155091388
[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123923162
[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118408638
[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 174116898
[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-(2-oxoethenyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90806624
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phosphonooxyacetate
CID 169174107
[[(1R,3R,4R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136594347
[[[(1R,2S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 170676918
2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile
CID 177254509
amino-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methylamino]phosphinic acid
CID 155339349
[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 121310124
propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155091619

Frequently Asked Questions

What is the IUPAC name of [[(1R,3R,4R,7S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(1R,3R,4R,7S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90125344) is [[(1R,3R,4R,7S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(1R,3R,4R,7S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(1R,3R,4R,7S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO[C@@H]1[C@@H]2O.
What is the InChIKey of [[(1R,3R,4R,7S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is DCECFAVYLGUFOB-YGNMPJRFSA-N. The full InChI is InChI=1S/C13H16N5O13P3/c14-3-13(8-2-1-7-11(15)16-6-17-18(7)8)10-9(19)12(29-13,4-27-10)5-28-33(23,24)31-34(25,26)30-32(20,21)22/h1-2,6,9-10,19H,4-5H2,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)/t9-,10+,12+,13-/m0/s1.
What are the key properties of [[(1R,3R,4R,7S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(1R,3R,4R,7S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 543.22 g/mol, XLogP of -1.10, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,3R,4R,7S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90125344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).