(2R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

C13H12N6O4 — CID 142617615

IUPAC(2R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
SMILESC#C[C@]1(CO)O[C@@](C#N)(c2cnc3c(N)ncnn23)C(O)C1O
InChIInChI=1S/C13H12N6O4/c1-2-12(5-20)8(21)9(22)13(4-14,23-12)7-3-16-11-10(15)17-6-18-19(7)11/h1,3,6,8-9,20-22H,5H2,(H2,15,17,18)/t8?,9?,12-,13+/m1/s1
InChIKeyBPBHCPPJRKFUQW-VCQNEHTGSA-N
MW316.28 g/mol
LogP-2.46
Rot. Bonds2

About (2R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

(2R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 142617615) has the molecular formula C13H12N6O4 and a molecular weight of 316.28 g/mol. Its IUPAC name is (2R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
PubChem CID142617615
Molecular FormulaC13H12N6O4
Molecular Weight316.28 g/mol
Exact Mass316.09
IUPAC Name(2R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
SMILESC#C[C@]1(CO)O[C@@](C#N)(c2cnc3c(N)ncnn23)C(O)C1O
InChIInChI=1S/C13H12N6O4/c1-2-12(5-20)8(21)9(22)13(4-14,23-12)7-3-16-11-10(15)17-6-18-19(7)11/h1,3,6,8-9,20-22H,5H2,(H2,15,17,18)/t8?,9?,12-,13+/m1/s1
InChIKeyBPBHCPPJRKFUQW-VCQNEHTGSA-N
XLogP-2.46
TPSA162.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 5-2.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(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
(1R,3R,4R,5R)-3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5,6-trihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexane-3-carbonitrile
CID 134369417
[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 75604714
(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617638
(1R,3R,5R)-3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-1-ethynyl-2-oxabicyclo[3.1.0]hexane-5,6-diol
CID 131965860
4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 123779590
(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,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile
CID 158516980
5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol
CID 75604918
5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 123539025
2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile
CID 177254509

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The IUPAC name of (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) is (2R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for (2R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for (2R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is C#C[C@]1(CO)O[C@@](C#N)(c2cnc3c(N)ncnn23)C(O)C1O.
What is the InChIKey of (2R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The InChIKey is BPBHCPPJRKFUQW-VCQNEHTGSA-N. The full InChI is InChI=1S/C13H12N6O4/c1-2-12(5-20)8(21)9(22)13(4-14,23-12)7-3-16-11-10(15)17-6-18-19(7)11/h1,3,6,8-9,20-22H,5H2,(H2,15,17,18)/t8?,9?,12-,13+/m1/s1.
What are the key properties of (2R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
(2R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 316.28 g/mol, XLogP of -2.46, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 142617615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).