[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

C11H15FN5O12P3 — CID 123297571

IUPAC[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
SMILESCC1(F)C(c2cnc3c(N)ncnn23)OC2C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C21O
InChIInChI=1S/C11H15FN5O12P3/c1-10(12)5(4-2-14-9-8(13)15-3-16-17(4)9)26-6-7(11(6,10)18)27-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-7,18H,1H3,(H,22,23)(H,24,25)(H2,13,15,16)(H2,19,20,21)
InChIKeyCGJYQWXVRNJWOO-UHFFFAOYSA-N
MW521.18 g/mol
LogP-0.67
Rot. Bonds7

About [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

[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 (PubChem CID 123297571) has the molecular formula C11H15FN5O12P3 and a molecular weight of 521.18 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123297571
Molecular FormulaC11H15FN5O12P3
Molecular Weight521.18 g/mol
Exact Mass520.99
IUPAC Name[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
SMILESCC1(F)C(c2cnc3c(N)ncnn23)OC2C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C21O
InChIInChI=1S/C11H15FN5O12P3/c1-10(12)5(4-2-14-9-8(13)15-3-16-17(4)9)26-6-7(11(6,10)18)27-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-7,18H,1H3,(H,22,23)(H,24,25)(H2,13,15,16)(H2,19,20,21)
InChIKeyCGJYQWXVRNJWOO-UHFFFAOYSA-N
XLogP-0.67
TPSA258.38 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500521.18
LogP ≤ 5-0.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[(1R,3S,4S,5S)-3-(4-amino-1,2-dihydropyrrolo[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 163989979
[[(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
7-[(4aR,6R,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 90129478
[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-4-methyloxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 123583757
[[(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
[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
[[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
[[(2S)-2-[(1R)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167207938
[[5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137159612
[[(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
propan-2-yl 2-[[[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]acetate
CID 123809884
2-ethylbutyl (2S)-2-[[(4aR,6S,7S,7aR)-6-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 56600963

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(F)C(c2cnc3c(N)ncnn23)OC2C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C21O.
What is the InChIKey of [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?
The InChIKey is CGJYQWXVRNJWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN5O12P3/c1-10(12)5(4-2-14-9-8(13)15-3-16-17(4)9)26-6-7(11(6,10)18)27-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-7,18H,1H3,(H,22,23)(H,24,25)(H2,13,15,16)(H2,19,20,21).
What are the key properties of [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?
[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 has a molecular weight of 521.18 g/mol, XLogP of -0.67, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123297571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).