5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol

C11H16N6O3 — CID 123603587

IUPAC5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESCC1C(c2cnc3c(N)nc(N)nn23)OC(CO)C1O
InChIInChI=1S/C11H16N6O3/c1-4-7(19)6(3-18)20-8(4)5-2-14-10-9(12)15-11(13)16-17(5)10/h2,4,6-8,18-19H,3H2,1H3,(H4,12,13,15,16)
InChIKeyHZWNIXDEDCBYHJ-UHFFFAOYSA-N
MW280.29 g/mol
LogP-1.28
Rot. Bonds2

About 5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol

5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 123603587) has the molecular formula C11H16N6O3 and a molecular weight of 280.29 g/mol. Its IUPAC name is 5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID123603587
Molecular FormulaC11H16N6O3
Molecular Weight280.29 g/mol
Exact Mass280.13
IUPAC Name5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESCC1C(c2cnc3c(N)nc(N)nn23)OC(CO)C1O
InChIInChI=1S/C11H16N6O3/c1-4-7(19)6(3-18)20-8(4)5-2-14-10-9(12)15-11(13)16-17(5)10/h2,4,6-8,18-19H,3H2,1H3,(H4,12,13,15,16)
InChIKeyHZWNIXDEDCBYHJ-UHFFFAOYSA-N
XLogP-1.28
TPSA144.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of 5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 123603587) is 5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for 5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for 5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol is CC1C(c2cnc3c(N)nc(N)nn23)OC(CO)C1O.
What is the InChIKey of 5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is HZWNIXDEDCBYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O3/c1-4-7(19)6(3-18)20-8(4)5-2-14-10-9(12)15-11(13)16-17(5)10/h2,4,6-8,18-19H,3H2,1H3,(H4,12,13,15,16).
What are the key properties of 5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol?
5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 280.29 g/mol, XLogP of -1.28, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 123603587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).