[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C13H15N5O12P3-3 — CID 160641896

IUPAC[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESC[C@@]1(C#N)[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O[C@H]1c1ccc2c(N)ncnn12
InChIInChI=1S/C13H18N5O12P3/c1-13(5-14)10(19)9(4-27-32(23,24)30-33(25,26)29-31(20,21)22)28-11(13)7-2-3-8-12(15)16-6-17-18(7)8/h2-3,6,9-11,19H,4H2,1H3,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)/p-3/t9-,10-,11+,13-/m1/s1
InChIKeyRJHCDIOQIJXJLM-HNCHTBHHSA-K
MW526.21 g/mol
LogP-1.91
Rot. Bonds8

About [[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 160641896) has the molecular formula C13H15N5O12P3-3 and a molecular weight of 526.21 g/mol. Its IUPAC name is [[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
PubChem CID160641896
Molecular FormulaC13H15N5O12P3-3
Molecular Weight526.21 g/mol
Exact Mass525.99
IUPAC Name[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESC[C@@]1(C#N)[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O[C@H]1c1ccc2c(N)ncnn12
InChIInChI=1S/C13H18N5O12P3/c1-13(5-14)10(19)9(4-27-32(23,24)30-33(25,26)29-31(20,21)22)28-11(13)7-2-3-8-12(15)16-6-17-18(7)8/h2-3,6,9-11,19H,4H2,1H3,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)/p-3/t9-,10-,11+,13-/m1/s1
InChIKeyRJHCDIOQIJXJLM-HNCHTBHHSA-K
XLogP-1.91
TPSA277.77 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.21
LogP ≤ 5-1.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;methane
CID 160706844
octaazanium;[[[(2R,3S,4R,5R)-4-amino-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;(2R,3S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol;[[[(2R,3S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 158310990
[[(2R,3S,4R,5R)-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118404232
[(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
(2S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 154009986
(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 70914673
[[(2R,3S,4R,5R)-4-cyano-5-[4-[(Z)-2-(dimethylamino)ethenyl]imidazo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118404213
[[(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
[[[(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
trisodium;[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 175663004
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate
CID 51041120
(4aR,6R,7S,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
CID 118404211

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The IUPAC name of [[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 160641896) is [[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.
What is the SMILES notation for [[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The canonical SMILES for [[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is C[C@@]1(C#N)[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O[C@H]1c1ccc2c(N)ncnn12.
What is the InChIKey of [[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The InChIKey is RJHCDIOQIJXJLM-HNCHTBHHSA-K. The full InChI is InChI=1S/C13H18N5O12P3/c1-13(5-14)10(19)9(4-27-32(23,24)30-33(25,26)29-31(20,21)22)28-11(13)7-2-3-8-12(15)16-6-17-18(7)8/h2-3,6,9-11,19H,4H2,1H3,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)/p-3/t9-,10-,11+,13-/m1/s1.
What are the key properties of [[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 526.21 g/mol, XLogP of -1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 160641896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).