7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine

C25H26FN5O3S — CID 166718465

IUPAC7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCSc1nc(N)c2ncc([C@]3(F)CO[C@H](COCc4ccccc4)[C@H]3OCc3ccccc3)n2n1
InChIInChI=1S/C25H26FN5O3S/c1-35-24-29-22(27)23-28-12-20(31(23)30-24)25(26)16-34-19(15-32-13-17-8-4-2-5-9-17)21(25)33-14-18-10-6-3-7-11-18/h2-12,19,21H,13-16H2,1H3,(H2,27,29,30)/t19-,21-,25-/m1/s1
InChIKeyLUKQMPRVEAFVKT-DZRGJMJISA-N
MW495.58 g/mol
LogP3.79
Rot. Bonds9

About 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine

7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 166718465) has the molecular formula C25H26FN5O3S and a molecular weight of 495.58 g/mol. Its IUPAC name is 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine
PubChem CID166718465
Molecular FormulaC25H26FN5O3S
Molecular Weight495.58 g/mol
Exact Mass495.17
IUPAC Name7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCSc1nc(N)c2ncc([C@]3(F)CO[C@H](COCc4ccccc4)[C@H]3OCc3ccccc3)n2n1
InChIInChI=1S/C25H26FN5O3S/c1-35-24-29-22(27)23-28-12-20(31(23)30-24)25(26)16-34-19(15-32-13-17-8-4-2-5-9-17)21(25)33-14-18-10-6-3-7-11-18/h2-12,19,21H,13-16H2,1H3,(H2,27,29,30)/t19-,21-,25-/m1/s1
InChIKeyLUKQMPRVEAFVKT-DZRGJMJISA-N
XLogP3.79
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-[(2S,3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine
CID 71745547
7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine
CID 58013249
(3R,4R,5R)-2-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-amino-2-methylsulfonylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;dichloromethane;methane
CID 163531854
(2R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 175943674
7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine
CID 58013237
2-chloro-7-[(3R,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 167132890
2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 123881018
(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 58527288
(1S,2R,3R,5S,8S,9S,10R,11S)-1,2,9,10-tetrakis(phenylmethoxy)-3,11-bis(phenylmethoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane
CID 102255376
(3R,4R,5R)-2-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 118061067
(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 165408602
9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 10962708

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine (CID 166718465) is 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine is CSc1nc(N)c2ncc([C@]3(F)CO[C@H](COCc4ccccc4)[C@H]3OCc3ccccc3)n2n1.
What is the InChIKey of 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is LUKQMPRVEAFVKT-DZRGJMJISA-N. The full InChI is InChI=1S/C25H26FN5O3S/c1-35-24-29-22(27)23-28-12-20(31(23)30-24)25(26)16-34-19(15-32-13-17-8-4-2-5-9-17)21(25)33-14-18-10-6-3-7-11-18/h2-12,19,21H,13-16H2,1H3,(H2,27,29,30)/t19-,21-,25-/m1/s1.
What are the key properties of 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine?
7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 495.58 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 166718465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).