(2S,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(4-methyl-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol

C25H42N4O5S — CID 70964687

IUPAC(2S,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(4-methyl-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol
SMILESCCCCOC[C@H]1O[C@@](O)(c2cnc3c(C)nc(SC)nn23)[C@](C)(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C25H42N4O5S/c1-7-10-13-31-17-19-21(32-14-11-8-2)24(5,33-15-12-9-3)25(30,34-19)20-16-26-22-18(4)27-23(35-6)28-29(20)22/h16,19,21,30H,7-15,17H2,1-6H3/t19-,21-,24-,25+/m1/s1
InChIKeyTUMLRYXPPGSEIR-PPZUDANNSA-N
MW510.70 g/mol
LogP4.28
Rot. Bonds15

About (2S,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(4-methyl-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol

(2S,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(4-methyl-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol (PubChem CID 70964687) has the molecular formula C25H42N4O5S and a molecular weight of 510.70 g/mol. Its IUPAC name is (2S,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(4-methyl-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(4-methyl-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol
PubChem CID70964687
Molecular FormulaC25H42N4O5S
Molecular Weight510.70 g/mol
Exact Mass510.29
IUPAC Name(2S,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(4-methyl-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol
SMILESCCCCOC[C@H]1O[C@@](O)(c2cnc3c(C)nc(SC)nn23)[C@](C)(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C25H42N4O5S/c1-7-10-13-31-17-19-21(32-14-11-8-2)24(5,33-15-12-9-3)25(30,34-19)20-16-26-22-18(4)27-23(35-6)28-29(20)22/h16,19,21,30H,7-15,17H2,1-6H3/t19-,21-,24-,25+/m1/s1
InChIKeyTUMLRYXPPGSEIR-PPZUDANNSA-N
XLogP4.28
TPSA100.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.70
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(4-methyl-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(4-methyl-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol?
The IUPAC name of (2S,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(4-methyl-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol (CID 70964687) is (2S,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(4-methyl-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol.
What is the SMILES notation for (2S,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(4-methyl-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol?
The canonical SMILES for (2S,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(4-methyl-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol is CCCCOC[C@H]1O[C@@](O)(c2cnc3c(C)nc(SC)nn23)[C@](C)(OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (2S,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(4-methyl-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol?
The InChIKey is TUMLRYXPPGSEIR-PPZUDANNSA-N. The full InChI is InChI=1S/C25H42N4O5S/c1-7-10-13-31-17-19-21(32-14-11-8-2)24(5,33-15-12-9-3)25(30,34-19)20-16-26-22-18(4)27-23(35-6)28-29(20)22/h16,19,21,30H,7-15,17H2,1-6H3/t19-,21-,24-,25+/m1/s1.
What are the key properties of (2S,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(4-methyl-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol?
(2S,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(4-methyl-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol has a molecular weight of 510.70 g/mol, XLogP of 4.28, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyl-2-(4-methyl-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-ol is sourced from PubChem (CID 70964687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).