7-[(2R,4S,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-ethoxy-2-methylsulfanylimidazo[2,1-f][1,2,4]triazine

C21H34N4O4S — CID 130373983

IUPAC7-[(2R,4S,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-ethoxy-2-methylsulfanylimidazo[2,1-f][1,2,4]triazine
SMILESCCCCOC[C@H]1O[C@@H](c2cnc3c(OCC)nc(SC)nn23)C[C@@H]1OCCCC
InChIInChI=1S/C21H34N4O4S/c1-5-8-10-26-14-18-17(28-11-9-6-2)12-16(29-18)15-13-22-19-20(27-7-3)23-21(30-4)24-25(15)19/h13,16-18H,5-12,14H2,1-4H3/t16-,17+,18-/m1/s1
InChIKeyXVALFQPDJYRTSB-FGTMMUONSA-N
MW438.59 g/mol
LogP4.08
Rot. Bonds13

About 7-[(2R,4S,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-ethoxy-2-methylsulfanylimidazo[2,1-f][1,2,4]triazine

7-[(2R,4S,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-ethoxy-2-methylsulfanylimidazo[2,1-f][1,2,4]triazine (PubChem CID 130373983) has the molecular formula C21H34N4O4S and a molecular weight of 438.59 g/mol. Its IUPAC name is 7-[(2R,4S,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-ethoxy-2-methylsulfanylimidazo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name7-[(2R,4S,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-ethoxy-2-methylsulfanylimidazo[2,1-f][1,2,4]triazine
PubChem CID130373983
Molecular FormulaC21H34N4O4S
Molecular Weight438.59 g/mol
Exact Mass438.23
IUPAC Name7-[(2R,4S,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-ethoxy-2-methylsulfanylimidazo[2,1-f][1,2,4]triazine
SMILESCCCCOC[C@H]1O[C@@H](c2cnc3c(OCC)nc(SC)nn23)C[C@@H]1OCCCC
InChIInChI=1S/C21H34N4O4S/c1-5-8-10-26-14-18-17(28-11-9-6-2)12-16(29-18)15-13-22-19-20(27-7-3)23-21(30-4)24-25(15)19/h13,16-18H,5-12,14H2,1-4H3/t16-,17+,18-/m1/s1
InChIKeyXVALFQPDJYRTSB-FGTMMUONSA-N
XLogP4.08
TPSA80.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R,4S,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-ethoxy-2-methylsulfanylimidazo[2,1-f][1,2,4]triazine?
The IUPAC name of 7-[(2R,4S,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-ethoxy-2-methylsulfanylimidazo[2,1-f][1,2,4]triazine (CID 130373983) is 7-[(2R,4S,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-ethoxy-2-methylsulfanylimidazo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 7-[(2R,4S,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-ethoxy-2-methylsulfanylimidazo[2,1-f][1,2,4]triazine?
The canonical SMILES for 7-[(2R,4S,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-ethoxy-2-methylsulfanylimidazo[2,1-f][1,2,4]triazine is CCCCOC[C@H]1O[C@@H](c2cnc3c(OCC)nc(SC)nn23)C[C@@H]1OCCCC.
What is the InChIKey of 7-[(2R,4S,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-ethoxy-2-methylsulfanylimidazo[2,1-f][1,2,4]triazine?
The InChIKey is XVALFQPDJYRTSB-FGTMMUONSA-N. The full InChI is InChI=1S/C21H34N4O4S/c1-5-8-10-26-14-18-17(28-11-9-6-2)12-16(29-18)15-13-22-19-20(27-7-3)23-21(30-4)24-25(15)19/h13,16-18H,5-12,14H2,1-4H3/t16-,17+,18-/m1/s1.
What are the key properties of 7-[(2R,4S,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-ethoxy-2-methylsulfanylimidazo[2,1-f][1,2,4]triazine?
7-[(2R,4S,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-ethoxy-2-methylsulfanylimidazo[2,1-f][1,2,4]triazine has a molecular weight of 438.59 g/mol, XLogP of 4.08, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,4S,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-ethoxy-2-methylsulfanylimidazo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 130373983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).