[[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-5-methoxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C15H24N5O12P3 — CID 123986580

IUPAC[[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-5-methoxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=CC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(OC)(c2cnc3c(N)ncnn23)C1(C)C
InChIInChI=1S/C15H24N5O12P3/c1-5-9-10(7-29-34(24,25)32-35(26,27)31-33(21,22)23)30-15(28-4,14(9,2)3)11-6-17-13-12(16)18-8-19-20(11)13/h5-6,8-10H,1,7H2,2-4H3,(H,24,25)(H,26,27)(H2,16,18,19)(H2,21,22,23)
InChIKeyQBLUBULLFIWBRU-UHFFFAOYSA-N
MW559.30 g/mol
LogP1.08
Rot. Bonds10

About [[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-5-methoxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-5-methoxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 123986580) has the molecular formula C15H24N5O12P3 and a molecular weight of 559.30 g/mol. Its IUPAC name is [[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-5-methoxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-5-methoxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID123986580
Molecular FormulaC15H24N5O12P3
Molecular Weight559.30 g/mol
Exact Mass559.06
IUPAC Name[[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-5-methoxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=CC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(OC)(c2cnc3c(N)ncnn23)C1(C)C
InChIInChI=1S/C15H24N5O12P3/c1-5-9-10(7-29-34(24,25)32-35(26,27)31-33(21,22)23)30-15(28-4,14(9,2)3)11-6-17-13-12(16)18-8-19-20(11)13/h5-6,8-10H,1,7H2,2-4H3,(H,24,25)(H,26,27)(H2,16,18,19)(H2,21,22,23)
InChIKeyQBLUBULLFIWBRU-UHFFFAOYSA-N
XLogP1.08
TPSA247.38 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.30
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-5-methoxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono 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,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
5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol
CID 75604918
(2R,3S,4R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol
CID 118886454
[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 75604714
[[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)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 138525668
[[(2R,3R,4R,5S)-3,4-dihydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 58013210
[[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
[[(2S)-2-[(1R)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167207938
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175974055
[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 123297571
[[(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

Frequently Asked Questions

What is the IUPAC name of [[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-5-methoxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-5-methoxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 123986580) is [[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-5-methoxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-5-methoxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-5-methoxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=CC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(OC)(c2cnc3c(N)ncnn23)C1(C)C.
What is the InChIKey of [[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-5-methoxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is QBLUBULLFIWBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N5O12P3/c1-5-9-10(7-29-34(24,25)32-35(26,27)31-33(21,22)23)30-15(28-4,14(9,2)3)11-6-17-13-12(16)18-8-19-20(11)13/h5-6,8-10H,1,7H2,2-4H3,(H,24,25)(H,26,27)(H2,16,18,19)(H2,21,22,23).
What are the key properties of [[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-5-methoxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-5-methoxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 559.30 g/mol, XLogP of 1.08, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-5-methoxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 123986580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).