(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-2,3,4-triol;(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;deuterioethane;tribromoborane

C45H54BBr3N10O10 — CID 162179826

IUPAC(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-2,3,4-triol;(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;deuterioethane;tribromoborane
SMILESBrB(Br)Br.C[C@@]1(O)[C@H](O)[C@@H](CO)OC1(O)c1cnc2c(N)ncnn12.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC1(O)c1cnc2c(N)ncnn12.[2H]CC
InChIInChI=1S/C32H33N5O5.C11H15N5O5.C2H6.BBr3/c1-31(41-20-25-15-9-4-10-16-25)28(40-19-24-13-7-3-8-14-24)26(21-39-18-23-11-5-2-6-12-23)42-32(31,38)27-17-34-30-29(33)35-22-36-37(27)30;1-10(19)7(18)5(3-17)21-11(10,20)6-2-13-9-8(12)14-4-15-16(6)9;1-2;2-1(3)4/h2-17,22,26,28,38H,18-21H2,1H3,(H2,33,35,36);2,4-5,7,17-20H,3H2,1H3,(H2,12,14,15);1-2H3;/t26-,28-,31-,32?;5-,7-,10-,11?;;/m11../s1/i;;1D;
InChIKeyZOWHTSKIBWSMHU-VHMBCBPPSA-N
MW1146.52 g/mol
LogP4.56
Rot. Bonds13

About (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-2,3,4-triol;(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;deuterioethane;tribromoborane

(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-2,3,4-triol;(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;deuterioethane;tribromoborane (PubChem CID 162179826) has the molecular formula C45H54BBr3N10O10 and a molecular weight of 1146.52 g/mol. Its IUPAC name is (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-2,3,4-triol;(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;deuterioethane;tribromoborane.

Molecular Properties

Compound Name(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-2,3,4-triol;(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;deuterioethane;tribromoborane
PubChem CID162179826
Molecular FormulaC45H54BBr3N10O10
Molecular Weight1146.52 g/mol
Exact Mass1143.17
IUPAC Name(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-2,3,4-triol;(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;deuterioethane;tribromoborane
SMILESBrB(Br)Br.C[C@@]1(O)[C@H](O)[C@@H](CO)OC1(O)c1cnc2c(N)ncnn12.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC1(O)c1cnc2c(N)ncnn12.[2H]CC
InChIInChI=1S/C32H33N5O5.C11H15N5O5.C2H6.BBr3/c1-31(41-20-25-15-9-4-10-16-25)28(40-19-24-13-7-3-8-14-24)26(21-39-18-23-11-5-2-6-12-23)42-32(31,38)27-17-34-30-29(33)35-22-36-37(27)30;1-10(19)7(18)5(3-17)21-11(10,20)6-2-13-9-8(12)14-4-15-16(6)9;1-2;2-1(3)4/h2-17,22,26,28,38H,18-21H2,1H3,(H2,33,35,36);2,4-5,7,17-20H,3H2,1H3,(H2,12,14,15);1-2H3;/t26-,28-,31-,32?;5-,7-,10-,11?;;/m11../s1/i;;1D;
InChIKeyZOWHTSKIBWSMHU-VHMBCBPPSA-N
XLogP4.56
TPSA285.50 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.52
LogP ≤ 54.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-2,3,4-triol;(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;deuterioethane;tribromoborane with MolForge

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Related Compounds

(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 58527288
CID 160856629
CID 160856629
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile;trichloroborane
CID 162119782
(2R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 175943674
(2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 157239005
(3R,4R,5R)-2-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-amino-2-methylsulfonylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;dichloromethane;methane
CID 163531854
CID 161100489
CID 161100489
[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 166530967
2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 123881018
(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 165408602
7-[(3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 166673154
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 (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-2,3,4-triol;(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;deuterioethane;tribromoborane?
The IUPAC name of (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-2,3,4-triol;(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;deuterioethane;tribromoborane (CID 162179826) is (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-2,3,4-triol;(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;deuterioethane;tribromoborane.
What is the SMILES notation for (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-2,3,4-triol;(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;deuterioethane;tribromoborane?
The canonical SMILES for (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-2,3,4-triol;(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;deuterioethane;tribromoborane is BrB(Br)Br.C[C@@]1(O)[C@H](O)[C@@H](CO)OC1(O)c1cnc2c(N)ncnn12.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC1(O)c1cnc2c(N)ncnn12.[2H]CC.
What is the InChIKey of (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-2,3,4-triol;(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;deuterioethane;tribromoborane?
The InChIKey is ZOWHTSKIBWSMHU-VHMBCBPPSA-N. The full InChI is InChI=1S/C32H33N5O5.C11H15N5O5.C2H6.BBr3/c1-31(41-20-25-15-9-4-10-16-25)28(40-19-24-13-7-3-8-14-24)26(21-39-18-23-11-5-2-6-12-23)42-32(31,38)27-17-34-30-29(33)35-22-36-37(27)30;1-10(19)7(18)5(3-17)21-11(10,20)6-2-13-9-8(12)14-4-15-16(6)9;1-2;2-1(3)4/h2-17,22,26,28,38H,18-21H2,1H3,(H2,33,35,36);2,4-5,7,17-20H,3H2,1H3,(H2,12,14,15);1-2H3;/t26-,28-,31-,32?;5-,7-,10-,11?;;/m11../s1/i;;1D;.
What are the key properties of (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-2,3,4-triol;(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;deuterioethane;tribromoborane?
(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-2,3,4-triol;(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;deuterioethane;tribromoborane has a molecular weight of 1146.52 g/mol, XLogP of 4.56, 13 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-2,3,4-triol;(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol;deuterioethane;tribromoborane is sourced from PubChem (CID 162179826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).