(2R,3S,4R)-4-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxyethoxy)-3-methylbutan-2-ol

C12H20N6O3 — CID 70960278

IUPAC(2R,3S,4R)-4-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxyethoxy)-3-methylbutan-2-ol
SMILESC[C@@H]([C@@H](C)O)[C@@H](OCCO)c1cnc2c(N)nc(N)nn12
InChIInChI=1S/C12H20N6O3/c1-6(7(2)20)9(21-4-3-19)8-5-15-11-10(13)16-12(14)17-18(8)11/h5-7,9,19-20H,3-4H2,1-2H3,(H4,13,14,16,17)/t6-,7+,9+/m0/s1
InChIKeyLUCZLEAFKODRCU-LKEWCRSYSA-N
MW296.33 g/mol
LogP-0.64
Rot. Bonds6

About (2R,3S,4R)-4-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxyethoxy)-3-methylbutan-2-ol

(2R,3S,4R)-4-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxyethoxy)-3-methylbutan-2-ol (PubChem CID 70960278) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (2R,3S,4R)-4-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxyethoxy)-3-methylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S,4R)-4-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxyethoxy)-3-methylbutan-2-ol
PubChem CID70960278
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name(2R,3S,4R)-4-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxyethoxy)-3-methylbutan-2-ol
SMILESC[C@@H]([C@@H](C)O)[C@@H](OCCO)c1cnc2c(N)nc(N)nn12
InChIInChI=1S/C12H20N6O3/c1-6(7(2)20)9(21-4-3-19)8-5-15-11-10(13)16-12(14)17-18(8)11/h5-7,9,19-20H,3-4H2,1-2H3,(H4,13,14,16,17)/t6-,7+,9+/m0/s1
InChIKeyLUCZLEAFKODRCU-LKEWCRSYSA-N
XLogP-0.64
TPSA144.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.64
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 (2R,3S,4R)-4-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxyethoxy)-3-methylbutan-2-ol?
The IUPAC name of (2R,3S,4R)-4-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxyethoxy)-3-methylbutan-2-ol (CID 70960278) is (2R,3S,4R)-4-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxyethoxy)-3-methylbutan-2-ol.
What is the SMILES notation for (2R,3S,4R)-4-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxyethoxy)-3-methylbutan-2-ol?
The canonical SMILES for (2R,3S,4R)-4-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxyethoxy)-3-methylbutan-2-ol is C[C@@H]([C@@H](C)O)[C@@H](OCCO)c1cnc2c(N)nc(N)nn12.
What is the InChIKey of (2R,3S,4R)-4-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxyethoxy)-3-methylbutan-2-ol?
The InChIKey is LUCZLEAFKODRCU-LKEWCRSYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-6(7(2)20)9(21-4-3-19)8-5-15-11-10(13)16-12(14)17-18(8)11/h5-7,9,19-20H,3-4H2,1-2H3,(H4,13,14,16,17)/t6-,7+,9+/m0/s1.
What are the key properties of (2R,3S,4R)-4-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxyethoxy)-3-methylbutan-2-ol?
(2R,3S,4R)-4-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxyethoxy)-3-methylbutan-2-ol has a molecular weight of 296.33 g/mol, XLogP of -0.64, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-(2-hydroxyethoxy)-3-methylbutan-2-ol is sourced from PubChem (CID 70960278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).