S-[2-[[5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanimidoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C25H42N7O6PS2 — CID 123138224

IUPACS-[2-[[5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanimidoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILES[H]/N=C(/SCCOP(=O)(OCCSC(=O)C(C)(C)C)OCC1CC(C)C(c2cnc3c(N)nc(N)nn23)O1)C(C)(C)C
InChIInChI=1S/C25H42N7O6PS2/c1-15-12-16(38-18(15)17-13-29-20-19(26)30-23(28)31-32(17)20)14-37-39(34,35-8-10-40-21(27)24(2,3)4)36-9-11-41-22(33)25(5,6)7/h13,15-16,18,27H,8-12,14H2,1-7H3,(H4,26,28,30,31)/b27-21+
InChIKeyAVUBQIYPMMRKNG-SZXQPVLSSA-N
MW631.76 g/mol
LogP4.98
Rot. Bonds12

About S-[2-[[5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanimidoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanimidoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 123138224) has the molecular formula C25H42N7O6PS2 and a molecular weight of 631.76 g/mol. Its IUPAC name is S-[2-[[5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanimidoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanimidoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
PubChem CID123138224
Molecular FormulaC25H42N7O6PS2
Molecular Weight631.76 g/mol
Exact Mass631.24
IUPAC NameS-[2-[[5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanimidoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILES[H]/N=C(/SCCOP(=O)(OCCSC(=O)C(C)(C)C)OCC1CC(C)C(c2cnc3c(N)nc(N)nn23)O1)C(C)(C)C
InChIInChI=1S/C25H42N7O6PS2/c1-15-12-16(38-18(15)17-13-29-20-19(26)30-23(28)31-32(17)20)14-37-39(34,35-8-10-40-21(27)24(2,3)4)36-9-11-41-22(33)25(5,6)7/h13,15-16,18,27H,8-12,14H2,1-7H3,(H4,26,28,30,31)/b27-21+
InChIKeyAVUBQIYPMMRKNG-SZXQPVLSSA-N
XLogP4.98
TPSA190.03 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze S-[2-[[5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanimidoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate with MolForge

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Related Compounds

S-[2-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 5274663
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-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 89321655
S-[2-[[4-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-methoxypentoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
CID 126746734
S-[2-[[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 23518361
S-[2-[[(2R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 126554865
propan-2-yl (2S)-2-[[[(2S,5R)-4,4-dichloro-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 144853942
S-[2-[[(2R,3R,4R,5R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 143329886
(2R,3S,5R)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 130373586
propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chlorooxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
CID 144854040
S-[2-[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-ethenyl-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 145444433
[(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

Frequently Asked Questions

What is the IUPAC name of S-[2-[[5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanimidoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanimidoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 123138224) is S-[2-[[5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanimidoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanimidoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanimidoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is [H]/N=C(/SCCOP(=O)(OCCSC(=O)C(C)(C)C)OCC1CC(C)C(c2cnc3c(N)nc(N)nn23)O1)C(C)(C)C.
What is the InChIKey of S-[2-[[5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanimidoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The InChIKey is AVUBQIYPMMRKNG-SZXQPVLSSA-N. The full InChI is InChI=1S/C25H42N7O6PS2/c1-15-12-16(38-18(15)17-13-29-20-19(26)30-23(28)31-32(17)20)14-37-39(34,35-8-10-40-21(27)24(2,3)4)36-9-11-41-22(33)25(5,6)7/h13,15-16,18,27H,8-12,14H2,1-7H3,(H4,26,28,30,31)/b27-21+.
What are the key properties of S-[2-[[5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanimidoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
S-[2-[[5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanimidoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 631.76 g/mol, XLogP of 4.98, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanimidoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 123138224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).