2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(3S)-4-[[(2R,3S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one;(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one

C88H103Br8Cl2N26O27P3 — CID 159290008

IUPAC2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(3S)-4-[[(2R,3S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one;(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one
SMILESCC(=O)CCc1ccccc1OP(=O)(C[C@@H](C)C(C)=O)OC[C@H]1O[C@@H](c2ccc3c(N)ncnn23)C(Cl)(Cl)[C@H]1O.CC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@H](c2cnc3c(=O)[nH]c(N)nn23)C(Br)(Br)[C@H]1O)Oc1ccccc1.CC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@H](c2cnc3c(N)nc(N)nn23)C(Br)(Br)[C@H]1O)Oc1ccccc1.Nc1nc(N)c2ncc([C@@H]3O[C@H](CO)[C@H](O)C3(Br)Br)n2n1.Nc1nn2c([C@@H]3O[C@H](CO)[C@H](O)C3(Br)Br)cnc2c(=O)[nH]1
InChIInChI=1S/C26H31Cl2N4O7P.C21H25Br2N6O6P.C21H24Br2N5O7P.C10H12Br2N6O3.C10H11Br2N5O4/c1-15(17(3)34)13-40(36,39-21-7-5-4-6-18(21)9-8-16(2)33)37-12-22-23(35)26(27,28)24(38-22)19-10-11-20-25(29)30-14-31-32(19)20;1-11(12(2)30)10-36(32,35-13-6-4-3-5-7-13)33-9-15-16(31)21(22,23)17(34-15)14-8-26-19-18(24)27-20(25)28-29(14)19;1-11(12(2)29)10-36(32,35-13-6-4-3-5-7-13)33-9-15-16(30)21(22,23)17(34-15)14-8-25-18-19(31)26-20(24)27-28(14)18;11-10(12)5(20)4(2-19)21-6(10)3-1-15-8-7(13)16-9(14)17-18(3)8;11-10(12)5(19)4(2-18)21-6(10)3-1-14-7-8(20)15-9(13)16-17(3)7/h4-7,10-11,14-15,22-24,35H,8-9,12-13H2,1-3H3,(H2,29,30,31);3-8,11,15-17,31H,9-10H2,1-2H3,(H4,24,25,27,28);3-8,11,15-17,30H,9-10H2,1-2H3,(H3,24,26,27,31);1,4-6,19-20H,2H2,(H4,13,14,16,17);1,4-6,18-19H,2H2,(H3,13,15,16,20)/t15-,22-,23+,24+,40?;2*11-,15-,16+,17+,36?;2*4-,5+,6+/m11111/s1
InChIKeyKZZLXYUSZRYQAJ-JMCLWJTOSA-N
MW2760.01 g/mol
LogP9.06
Rot. Bonds34

About 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(3S)-4-[[(2R,3S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one;(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one

2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(3S)-4-[[(2R,3S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one;(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one (PubChem CID 159290008) has the molecular formula C88H103Br8Cl2N26O27P3 and a molecular weight of 2760.01 g/mol. Its IUPAC name is 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(3S)-4-[[(2R,3S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one;(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one.

Molecular Properties

Compound Name2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(3S)-4-[[(2R,3S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one;(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one
PubChem CID159290008
Molecular FormulaC88H103Br8Cl2N26O27P3
Molecular Weight2760.01 g/mol
Exact Mass2749.95
IUPAC Name2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(3S)-4-[[(2R,3S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one;(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one
SMILESCC(=O)CCc1ccccc1OP(=O)(C[C@@H](C)C(C)=O)OC[C@H]1O[C@@H](c2ccc3c(N)ncnn23)C(Cl)(Cl)[C@H]1O.CC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@H](c2cnc3c(=O)[nH]c(N)nn23)C(Br)(Br)[C@H]1O)Oc1ccccc1.CC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@H](c2cnc3c(N)nc(N)nn23)C(Br)(Br)[C@H]1O)Oc1ccccc1.Nc1nc(N)c2ncc([C@@H]3O[C@H](CO)[C@H](O)C3(Br)Br)n2n1.Nc1nn2c([C@@H]3O[C@H](CO)[C@H](O)C3(Br)Br)cnc2c(=O)[nH]1
InChIInChI=1S/C26H31Cl2N4O7P.C21H25Br2N6O6P.C21H24Br2N5O7P.C10H12Br2N6O3.C10H11Br2N5O4/c1-15(17(3)34)13-40(36,39-21-7-5-4-6-18(21)9-8-16(2)33)37-12-22-23(35)26(27,28)24(38-22)19-10-11-20-25(29)30-14-31-32(19)20;1-11(12(2)30)10-36(32,35-13-6-4-3-5-7-13)33-9-15-16(31)21(22,23)17(34-15)14-8-26-19-18(24)27-20(25)28-29(14)19;1-11(12(2)29)10-36(32,35-13-6-4-3-5-7-13)33-9-15-16(30)21(22,23)17(34-15)14-8-25-18-19(31)26-20(24)27-28(14)18;11-10(12)5(20)4(2-19)21-6(10)3-1-15-8-7(13)16-9(14)17-18(3)8;11-10(12)5(19)4(2-18)21-6(10)3-1-14-7-8(20)15-9(13)16-17(3)7/h4-7,10-11,14-15,22-24,35H,8-9,12-13H2,1-3H3,(H2,29,30,31);3-8,11,15-17,31H,9-10H2,1-2H3,(H4,24,25,27,28);3-8,11,15-17,30H,9-10H2,1-2H3,(H3,24,26,27,31);1,4-6,19-20H,2H2,(H4,13,14,16,17);1,4-6,18-19H,2H2,(H3,13,15,16,20)/t15-,22-,23+,24+,40?;2*11-,15-,16+,17+,36?;2*4-,5+,6+/m11111/s1
InChIKeyKZZLXYUSZRYQAJ-JMCLWJTOSA-N
XLogP9.06
TPSA787.22 Ų
H-Bond Donors16
H-Bond Acceptors51
Rotatable Bonds34
Heavy Atoms154
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002760.01
LogP ≤ 59.06
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

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

Analyze 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(3S)-4-[[(2R,3S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one;(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(3S)-4-[[(2R,3S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one;(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one?
The IUPAC name of 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(3S)-4-[[(2R,3S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one;(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one (CID 159290008) is 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(3S)-4-[[(2R,3S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one;(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one.
What is the SMILES notation for 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(3S)-4-[[(2R,3S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one;(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one?
The canonical SMILES for 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(3S)-4-[[(2R,3S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one;(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one is CC(=O)CCc1ccccc1OP(=O)(C[C@@H](C)C(C)=O)OC[C@H]1O[C@@H](c2ccc3c(N)ncnn23)C(Cl)(Cl)[C@H]1O.CC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@H](c2cnc3c(=O)[nH]c(N)nn23)C(Br)(Br)[C@H]1O)Oc1ccccc1.CC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@H](c2cnc3c(N)nc(N)nn23)C(Br)(Br)[C@H]1O)Oc1ccccc1.Nc1nc(N)c2ncc([C@@H]3O[C@H](CO)[C@H](O)C3(Br)Br)n2n1.Nc1nn2c([C@@H]3O[C@H](CO)[C@H](O)C3(Br)Br)cnc2c(=O)[nH]1.
What is the InChIKey of 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(3S)-4-[[(2R,3S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one;(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one?
The InChIKey is KZZLXYUSZRYQAJ-JMCLWJTOSA-N. The full InChI is InChI=1S/C26H31Cl2N4O7P.C21H25Br2N6O6P.C21H24Br2N5O7P.C10H12Br2N6O3.C10H11Br2N5O4/c1-15(17(3)34)13-40(36,39-21-7-5-4-6-18(21)9-8-16(2)33)37-12-22-23(35)26(27,28)24(38-22)19-10-11-20-25(29)30-14-31-32(19)20;1-11(12(2)30)10-36(32,35-13-6-4-3-5-7-13)33-9-15-16(31)21(22,23)17(34-15)14-8-26-19-18(24)27-20(25)28-29(14)19;1-11(12(2)29)10-36(32,35-13-6-4-3-5-7-13)33-9-15-16(30)21(22,23)17(34-15)14-8-25-18-19(31)26-20(24)27-28(14)18;11-10(12)5(20)4(2-19)21-6(10)3-1-15-8-7(13)16-9(14)17-18(3)8;11-10(12)5(19)4(2-18)21-6(10)3-1-14-7-8(20)15-9(13)16-17(3)7/h4-7,10-11,14-15,22-24,35H,8-9,12-13H2,1-3H3,(H2,29,30,31);3-8,11,15-17,31H,9-10H2,1-2H3,(H4,24,25,27,28);3-8,11,15-17,30H,9-10H2,1-2H3,(H3,24,26,27,31);1,4-6,19-20H,2H2,(H4,13,14,16,17);1,4-6,18-19H,2H2,(H3,13,15,16,20)/t15-,22-,23+,24+,40?;2*11-,15-,16+,17+,36?;2*4-,5+,6+/m11111/s1.
What are the key properties of 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(3S)-4-[[(2R,3S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one;(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one?
2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(3S)-4-[[(2R,3S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one;(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one has a molecular weight of 2760.01 g/mol, XLogP of 9.06, 34 rotatable bonds, 16 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(3S)-4-[[(2R,3S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one;(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one is sourced from PubChem (CID 159290008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).