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

C33H35N5O4S — CID 58013249

IUPAC7-[(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
SMILESCSc1nc(N)c2ncc([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@]3(C)OCc3ccccc3)n2n1
InChIInChI=1S/C33H35N5O4S/c1-33(41-21-25-16-10-5-11-17-25)28(26-18-35-31-30(34)36-32(43-2)37-38(26)31)42-27(22-39-19-23-12-6-3-7-13-23)29(33)40-20-24-14-8-4-9-15-24/h3-18,27-29H,19-22H2,1-2H3,(H2,34,36,37)/t27-,28+,29-,33+/m1/s1
InChIKeyAJLLDVBLRZDZFY-HKFRAXQBSA-N
MW597.74 g/mol
LogP5.65
Rot. Bonds12

About 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

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 (PubChem CID 58013249) has the molecular formula C33H35N5O4S and a molecular weight of 597.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID58013249
Molecular FormulaC33H35N5O4S
Molecular Weight597.74 g/mol
Exact Mass597.24
IUPAC Name7-[(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
SMILESCSc1nc(N)c2ncc([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@]3(C)OCc3ccccc3)n2n1
InChIInChI=1S/C33H35N5O4S/c1-33(41-21-25-16-10-5-11-17-25)28(26-18-35-31-30(34)36-32(43-2)37-38(26)31)42-27(22-39-19-23-12-6-3-7-13-23)29(33)40-20-24-14-8-4-9-15-24/h3-18,27-29H,19-22H2,1-2H3,(H2,34,36,37)/t27-,28+,29-,33+/m1/s1
InChIKeyAJLLDVBLRZDZFY-HKFRAXQBSA-N
XLogP5.65
TPSA106.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
(2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 157239005
4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine
CID 91333885
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
(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,3S,4R,5R)-2,3-dimethyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 58759413
2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene
CID 135979777
(2S,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 118108846
(4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 163445838
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1nc(N)c2ncc([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@]3(C)OCc3ccccc3)n2n1.
What is the InChIKey of 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?
The InChIKey is AJLLDVBLRZDZFY-HKFRAXQBSA-N. The full InChI is InChI=1S/C33H35N5O4S/c1-33(41-21-25-16-10-5-11-17-25)28(26-18-35-31-30(34)36-32(43-2)37-38(26)31)42-27(22-39-19-23-12-6-3-7-13-23)29(33)40-20-24-14-8-4-9-15-24/h3-18,27-29H,19-22H2,1-2H3,(H2,34,36,37)/t27-,28+,29-,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 597.74 g/mol, XLogP of 5.65, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58013249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).