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

C25H43N6O6PS2 — CID 126746734

IUPACS-[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
SMILESCOC(COP(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)CC(C)c1cnc2c(N)nc(N)nn12
InChIInChI=1S/C25H43N6O6PS2/c1-16(18-14-28-20-19(26)29-23(27)30-31(18)20)13-17(34-8)15-37-38(35-9-11-39-21(32)24(2,3)4)36-10-12-40-22(33)25(5,6)7/h14,16-17H,9-13,15H2,1-8H3,(H4,26,27,29,30)
InChIKeyGWLSSAHQGQNFAL-UHFFFAOYSA-N
MW618.76 g/mol
LogP4.69
Rot. Bonds15

About 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

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 (PubChem CID 126746734) has the molecular formula C25H43N6O6PS2 and a molecular weight of 618.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[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
PubChem CID126746734
Molecular FormulaC25H43N6O6PS2
Molecular Weight618.76 g/mol
Exact Mass618.24
IUPAC NameS-[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
SMILESCOC(COP(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)CC(C)c1cnc2c(N)nc(N)nn12
InChIInChI=1S/C25H43N6O6PS2/c1-16(18-14-28-20-19(26)29-23(27)30-31(18)20)13-17(34-8)15-37-38(35-9-11-39-21(32)24(2,3)4)36-10-12-40-22(33)25(5,6)7/h14,16-17H,9-13,15H2,1-8H3,(H4,26,27,29,30)
InChIKeyGWLSSAHQGQNFAL-UHFFFAOYSA-N
XLogP4.69
TPSA166.18 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.76
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(2R,3S)-2-[(1R)-1-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butane-1,3-diol
CID 70960272
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-[[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
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
tert-butyl 2-amino-7-(1-methoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 163259780
2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid
CID 15870030
O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate
CID 91122279
S-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
CID 123220574
S-[2-[1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 59504158
2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid
CID 10716856
propan-2-yl 2-[[[4-chloro-4-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate
CID 144853992

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(COP(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)CC(C)c1cnc2c(N)nc(N)nn12.
What is the InChIKey of 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?
The InChIKey is GWLSSAHQGQNFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N6O6PS2/c1-16(18-14-28-20-19(26)29-23(27)30-31(18)20)13-17(34-8)15-37-38(35-9-11-39-21(32)24(2,3)4)36-10-12-40-22(33)25(5,6)7/h14,16-17H,9-13,15H2,1-8H3,(H4,26,27,29,30).
What are the key properties of 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?
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 has a molecular weight of 618.76 g/mol, XLogP of 4.69, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126746734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).