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

C11H15FN6O4 — CID 123324381

IUPAC5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2,2-bis(hydroxymethyl)oxolan-3-ol
SMILESNc1nc(N)c2ncc(C3OC(CO)(CO)C(O)C3F)n2n1
InChIInChI=1S/C11H15FN6O4/c12-5-6(22-11(2-19,3-20)7(5)21)4-1-15-9-8(13)16-10(14)17-18(4)9/h1,5-7,19-21H,2-3H2,(H4,13,14,16,17)
InChIKeyZFWKRVVZRJEHNP-UHFFFAOYSA-N
MW314.28 g/mol
LogP-2.22
Rot. Bonds3

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

5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2,2-bis(hydroxymethyl)oxolan-3-ol (PubChem CID 123324381) has the molecular formula C11H15FN6O4 and a molecular weight of 314.28 g/mol. Its IUPAC name is 5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2,2-bis(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2,2-bis(hydroxymethyl)oxolan-3-ol
PubChem CID123324381
Molecular FormulaC11H15FN6O4
Molecular Weight314.28 g/mol
Exact Mass314.11
IUPAC Name5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2,2-bis(hydroxymethyl)oxolan-3-ol
SMILESNc1nc(N)c2ncc(C3OC(CO)(CO)C(O)C3F)n2n1
InChIInChI=1S/C11H15FN6O4/c12-5-6(22-11(2-19,3-20)7(5)21)4-1-15-9-8(13)16-10(14)17-18(4)9/h1,5-7,19-21H,2-3H2,(H4,13,14,16,17)
InChIKeyZFWKRVVZRJEHNP-UHFFFAOYSA-N
XLogP-2.22
TPSA165.04 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 5-2.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 123539025
(2R,3S,5R)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 130373586
5-(2-amino-4-methoxyimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 78167418
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 71761492
7-[(2S,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-3H-imidazo[2,1-f][1,2,4]triazin-4-one
CID 136598784
(2R,6S,7R)-2-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-7-(hydroxymethyl)oxepane-2-carbonitrile
CID 163849303
(2R,3S)-2-[(1R)-1-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butane-1,3-diol
CID 70960272
(2R,3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 118060977
propan-2-yl (2S)-2-[[[(2R,4S,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156627066
(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 118674198
(2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 156627057
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

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2,2-bis(hydroxymethyl)oxolan-3-ol?
The IUPAC name of 5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2,2-bis(hydroxymethyl)oxolan-3-ol (CID 123324381) is 5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2,2-bis(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for 5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2,2-bis(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for 5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2,2-bis(hydroxymethyl)oxolan-3-ol is Nc1nc(N)c2ncc(C3OC(CO)(CO)C(O)C3F)n2n1.
What is the InChIKey of 5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2,2-bis(hydroxymethyl)oxolan-3-ol?
The InChIKey is ZFWKRVVZRJEHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN6O4/c12-5-6(22-11(2-19,3-20)7(5)21)4-1-15-9-8(13)16-10(14)17-18(4)9/h1,5-7,19-21H,2-3H2,(H4,13,14,16,17).
What are the key properties of 5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2,2-bis(hydroxymethyl)oxolan-3-ol?
5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2,2-bis(hydroxymethyl)oxolan-3-ol has a molecular weight of 314.28 g/mol, XLogP of -2.22, 3 rotatable bonds, 5 hydrogen bond donors, and 10 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)-4-fluoro-2,2-bis(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 123324381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).