(2R,6S,7R)-2-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-7-(hydroxymethyl)oxepane-2-carbonitrile

C13H17N7O4 — CID 163849303

IUPAC(2R,6S,7R)-2-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-7-(hydroxymethyl)oxepane-2-carbonitrile
SMILESN#C[C@]1(c2cnc3c(N)nc(N)nn23)CCC(O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C13H17N7O4/c14-5-13(2-1-6(22)9(23)7(4-21)24-13)8-3-17-11-10(15)18-12(16)19-20(8)11/h3,6-7,9,21-23H,1-2,4H2,(H4,15,16,18,19)/t6?,7-,9+,13+/m1/s1
InChIKeyOSYIPGOFEDSFMV-UDIZLTSKSA-N
MW335.32 g/mol
LogP-2.10
Rot. Bonds2

About (2R,6S,7R)-2-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-7-(hydroxymethyl)oxepane-2-carbonitrile

(2R,6S,7R)-2-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-7-(hydroxymethyl)oxepane-2-carbonitrile (PubChem CID 163849303) has the molecular formula C13H17N7O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is (2R,6S,7R)-2-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-7-(hydroxymethyl)oxepane-2-carbonitrile.

Molecular Properties

Compound Name(2R,6S,7R)-2-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-7-(hydroxymethyl)oxepane-2-carbonitrile
PubChem CID163849303
Molecular FormulaC13H17N7O4
Molecular Weight335.32 g/mol
Exact Mass335.13
IUPAC Name(2R,6S,7R)-2-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-7-(hydroxymethyl)oxepane-2-carbonitrile
SMILESN#C[C@]1(c2cnc3c(N)nc(N)nn23)CCC(O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C13H17N7O4/c14-5-13(2-1-6(22)9(23)7(4-21)24-13)8-3-17-11-10(15)18-12(16)19-20(8)11/h3,6-7,9,21-23H,1-2,4H2,(H4,15,16,18,19)/t6?,7-,9+,13+/m1/s1
InChIKeyOSYIPGOFEDSFMV-UDIZLTSKSA-N
XLogP-2.10
TPSA188.83 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.32
LogP ≤ 5-2.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 130373586
(2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 69262445
(2R,3R,4S)-4-(2-amino-4-methoxyimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 137419899
5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2,2-bis(hydroxymethyl)oxolan-3-ol
CID 123324381
(2R,3S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 171760244
(2R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 139035242
(2R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 142617615
2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile
CID 78046704
(2R,4R,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 177098038
(2R,3S,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 177098055
(2S,3R,4S,5R)-2-(2-amino-6-thiophen-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 174564487
5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol
CID 75604918

Frequently Asked Questions

What is the IUPAC name of (2R,6S,7R)-2-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-7-(hydroxymethyl)oxepane-2-carbonitrile?
The IUPAC name of (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) is (2R,6S,7R)-2-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-7-(hydroxymethyl)oxepane-2-carbonitrile.
What is the SMILES notation for (2R,6S,7R)-2-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-7-(hydroxymethyl)oxepane-2-carbonitrile?
The canonical SMILES for (2R,6S,7R)-2-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-7-(hydroxymethyl)oxepane-2-carbonitrile is N#C[C@]1(c2cnc3c(N)nc(N)nn23)CCC(O)[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,6S,7R)-2-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-7-(hydroxymethyl)oxepane-2-carbonitrile?
The InChIKey is OSYIPGOFEDSFMV-UDIZLTSKSA-N. The full InChI is InChI=1S/C13H17N7O4/c14-5-13(2-1-6(22)9(23)7(4-21)24-13)8-3-17-11-10(15)18-12(16)19-20(8)11/h3,6-7,9,21-23H,1-2,4H2,(H4,15,16,18,19)/t6?,7-,9+,13+/m1/s1.
What are the key properties of (2R,6S,7R)-2-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-7-(hydroxymethyl)oxepane-2-carbonitrile?
(2R,6S,7R)-2-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-7-(hydroxymethyl)oxepane-2-carbonitrile has a molecular weight of 335.32 g/mol, XLogP of -2.10, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,7R)-2-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-7-(hydroxymethyl)oxepane-2-carbonitrile is sourced from PubChem (CID 163849303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).