[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium

C26H39N5O9PS2+ — CID 163882768

IUPAC[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium
SMILESC#[N+][C@]1(COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H39N5O9PS2/c1-24(2,3)22(34)42-12-10-37-41(36,38-11-13-43-23(35)25(4,5)6)39-14-26(28-7)20(33)18(32)19(40-26)16-8-9-17-21(27)29-15-30-31(16)17/h7-9,15,18-20,32-33H,10-14H2,1-6H3,(H2,27,29,30)/q+1/t18-,19-,20-,26+/m0/s1
InChIKeyBNNAEQXIEYAXMU-XNCCSTQDSA-N
MW660.73 g/mol
LogP3.53
Rot. Bonds12

About [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium (PubChem CID 163882768) has the molecular formula C26H39N5O9PS2+ and a molecular weight of 660.73 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium
PubChem CID163882768
Molecular FormulaC26H39N5O9PS2+
Molecular Weight660.73 g/mol
Exact Mass660.19
IUPAC Name[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium
SMILESC#[N+][C@]1(COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H39N5O9PS2/c1-24(2,3)22(34)42-12-10-37-41(36,38-11-13-43-23(35)25(4,5)6)39-14-26(28-7)20(33)18(32)19(40-26)16-8-9-17-21(27)29-15-30-31(16)17/h7-9,15,18-20,32-33H,10-14H2,1-6H3,(H2,27,29,30)/q+1/t18-,19-,20-,26+/m0/s1
InChIKeyBNNAEQXIEYAXMU-XNCCSTQDSA-N
XLogP3.53
TPSA189.16 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium with MolForge

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Related Compounds

S-[2-[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-ethenyl-3-hydroxy-2-[(methylideneamino)methyl]oxolan-2-yl]methoxy-(2-methylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 123341411
S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 123718178
S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 138739729
S-[2-[[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutoxy]-(2,2-dimethylpropanoylsulfanylmethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 155278853
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3,3-dimethylbutyl carbonate
CID 169175020
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl tert-butyl carbonate;azane;ethane
CID 169174977
cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 167585325
[3-hydroxy-2-(hydroxymethyl)propyl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166023272
3,3-dimethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835921
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzyl carbonate
CID 170401268
S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
CID 170209363
S-[2-[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 168841230

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-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium?
The IUPAC name of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium (CID 163882768) is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium.
What is the SMILES notation for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium?
The canonical SMILES for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium is C#[N+][C@]1(COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium?
The InChIKey is BNNAEQXIEYAXMU-XNCCSTQDSA-N. The full InChI is InChI=1S/C26H39N5O9PS2/c1-24(2,3)22(34)42-12-10-37-41(36,38-11-13-43-23(35)25(4,5)6)39-14-26(28-7)20(33)18(32)19(40-26)16-8-9-17-21(27)29-15-30-31(16)17/h7-9,15,18-20,32-33H,10-14H2,1-6H3,(H2,27,29,30)/q+1/t18-,19-,20-,26+/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium?
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium has a molecular weight of 660.73 g/mol, XLogP of 3.53, 12 rotatable bonds, 3 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-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium is sourced from PubChem (CID 163882768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).