[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)henicosyl] hydrogen phosphate

C42H63N6O10P — CID 168831166

IUPAC[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)henicosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1cc(OC)c(C#N)c(OC)c1
InChIInChI=1S/C42H63N6O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(57-32-24-36(53-2)33(26-43)37(25-32)54-3)27-55-59(51,52)56-29-42(28-44)40(50)38(49)39(58-42)34-22-23-35-41(45)46-30-47-48(34)35/h22-25,30-31,38-40,49-50H,4-21,27,29H2,1-3H3,(H,51,52)(H2,45,46,47)/t31-,38+,39+,40+,42-/m1/s1
InChIKeyCCTQNMDHTQFTPC-KOQOABNXSA-N
MW842.97 g/mol
LogP7.88
Rot. Bonds29

About [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)henicosyl] hydrogen phosphate

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)henicosyl] hydrogen phosphate (PubChem CID 168831166) has the molecular formula C42H63N6O10P and a molecular weight of 842.97 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)henicosyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)henicosyl] hydrogen phosphate
PubChem CID168831166
Molecular FormulaC42H63N6O10P
Molecular Weight842.97 g/mol
Exact Mass842.43
IUPAC Name[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)henicosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1cc(OC)c(C#N)c(OC)c1
InChIInChI=1S/C42H63N6O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(57-32-24-36(53-2)33(26-43)37(25-32)54-3)27-55-59(51,52)56-29-42(28-44)40(50)38(49)39(58-42)34-22-23-35-41(45)46-30-47-48(34)35/h22-25,30-31,38-40,49-50H,4-21,27,29H2,1-3H3,(H,51,52)(H2,45,46,47)/t31-,38+,39+,40+,42-/m1/s1
InChIKeyCCTQNMDHTQFTPC-KOQOABNXSA-N
XLogP7.88
TPSA236.93 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.97
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)henicosyl] 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,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl] hydrogen phosphate
CID 168831268
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]hexadecyl] hydrogen phosphate
CID 167477465
[(2R,3S,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-methyl-3-tetradecoxypropyl] hydrogen phosphate
CID 167477468
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-(3-cyano-5-fluorophenoxy)icosyl] hydrogen phosphate
CID 167478184
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-2-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 167477875
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-(4-tetradecylphenyl)ethyl] hydrogen phosphate
CID 168831248
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-(naphthalen-2-ylmethoxy)icosyl] hydrogen phosphate
CID 174082896
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2R)-2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]henicosyl] hydrogen phosphate
CID 168831345
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl hexyl carbonate
CID 169174995
hexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835462
(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(3-hexadecoxypropylamino)-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile
CID 156835133
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl] hydrogen phosphate
CID 168831228

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)henicosyl] hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)henicosyl] hydrogen phosphate (CID 168831166) is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)henicosyl] hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)henicosyl] hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)henicosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1cc(OC)c(C#N)c(OC)c1.
What is the InChIKey of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)henicosyl] hydrogen phosphate?
The InChIKey is CCTQNMDHTQFTPC-KOQOABNXSA-N. The full InChI is InChI=1S/C42H63N6O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(57-32-24-36(53-2)33(26-43)37(25-32)54-3)27-55-59(51,52)56-29-42(28-44)40(50)38(49)39(58-42)34-22-23-35-41(45)46-30-47-48(34)35/h22-25,30-31,38-40,49-50H,4-21,27,29H2,1-3H3,(H,51,52)(H2,45,46,47)/t31-,38+,39+,40+,42-/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)henicosyl] hydrogen phosphate?
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)henicosyl] hydrogen phosphate has a molecular weight of 842.97 g/mol, XLogP of 7.88, 29 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)henicosyl] hydrogen phosphate is sourced from PubChem (CID 168831166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).