[(2S,3R,4S,5S)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-2-azido-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-5-azido-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3R,4S,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol

C85H111F2I2N41O18 — CID 157076384

IUPAC[(2S,3R,4S,5S)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-2-azido-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-5-azido-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3R,4S,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@H]1[C@H](F)[C@H](c2cc(I)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@H](F)[C@H](c2ccc3c(N)nc(N)nn23)O[C@@H]1CO.C[C@H]1[C@H](O)[C@H](c2cc(I)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@H](O)[C@H](c2ccc3c(N)nc(N)nn23)O[C@@H]1CO.C[C@H]1[C@H](O)[C@H](c2ccc3c(N)nc(N)nn23)O[C@@]1(CO)N=[N+]=[N-].C[C@H]1[C@H](O)[C@H](c2ccc3c(N)ncnn23)O[C@@]1(CO)N=[N+]=[N-].C[C@H]1[C@H](c2ccc3c(N)nc(N)nn23)O[C@@](CO)(N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C13H18N8O2.C12H14FIN4O2.C12H16FN5O2.C12H15IN4O3.C12H16N8O3.C12H15N7O3.C12H17N5O3/c1-6-7(2)13(5-22,19-20-16)23-10(6)8-3-4-9-11(14)17-12(15)18-21(8)9;1-5-8(3-19)20-11(9(5)13)7-2-6(14)10-12(15)16-4-17-18(7)10;1-5-8(4-19)20-10(9(5)13)6-2-3-7-11(14)16-12(15)17-18(6)7;1-5-8(3-18)20-11(10(5)19)7-2-6(13)9-12(14)15-4-16-17(7)9;1-5-8(22)9(23-12(5,4-21)18-19-15)6-2-3-7-10(13)16-11(14)17-20(6)7;1-6-9(21)10(22-12(6,4-20)17-18-14)7-2-3-8-11(13)15-5-16-19(7)8;1-5-8(4-18)20-10(9(5)19)6-2-3-7-11(13)15-12(14)16-17(6)7/h3-4,6-7,10,22H,5H2,1-2H3,(H4,14,15,17,18);2,4-5,8-9,11,19H,3H2,1H3,(H2,15,16,17);2-3,5,8-10,19H,4H2,1H3,(H4,14,15,16,17);2,4-5,8,10-11,18-19H,3H2,1H3,(H2,14,15,16);2-3,5,8-9,21-22H,4H2,1H3,(H4,13,14,16,17);2-3,5-6,9-10,20-21H,4H2,1H3,(H2,13,15,16);2-3,5,8-10,18-19H,4H2,1H3,(H4,13,14,15,16)/t6-,7+,10-,13-;5-,8-,9+,11+;5-,8-,9+,10+;5-,8-,10+,11+;5-,8-,9-,12+;6-,9-,10-,12+;5-,8-,9+,10+/m1111001/s1
InChIKeyADADNWSUEDZHSB-KXPVDCSQSA-N
MW2286.90 g/mol
LogP2.87
Rot. Bonds17

About [(2S,3R,4S,5S)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-2-azido-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-5-azido-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3R,4S,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol

[(2S,3R,4S,5S)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-2-azido-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-5-azido-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3R,4S,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 157076384) has the molecular formula C85H111F2I2N41O18 and a molecular weight of 2286.90 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-2-azido-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-5-azido-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3R,4S,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-2-azido-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-5-azido-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3R,4S,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID157076384
Molecular FormulaC85H111F2I2N41O18
Molecular Weight2286.90 g/mol
Exact Mass2285.71
IUPAC Name[(2S,3R,4S,5S)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-2-azido-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-5-azido-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3R,4S,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@H]1[C@H](F)[C@H](c2cc(I)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@H](F)[C@H](c2ccc3c(N)nc(N)nn23)O[C@@H]1CO.C[C@H]1[C@H](O)[C@H](c2cc(I)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@H](O)[C@H](c2ccc3c(N)nc(N)nn23)O[C@@H]1CO.C[C@H]1[C@H](O)[C@H](c2ccc3c(N)nc(N)nn23)O[C@@]1(CO)N=[N+]=[N-].C[C@H]1[C@H](O)[C@H](c2ccc3c(N)ncnn23)O[C@@]1(CO)N=[N+]=[N-].C[C@H]1[C@H](c2ccc3c(N)nc(N)nn23)O[C@@](CO)(N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C13H18N8O2.C12H14FIN4O2.C12H16FN5O2.C12H15IN4O3.C12H16N8O3.C12H15N7O3.C12H17N5O3/c1-6-7(2)13(5-22,19-20-16)23-10(6)8-3-4-9-11(14)17-12(15)18-21(8)9;1-5-8(3-19)20-11(9(5)13)7-2-6(14)10-12(15)16-4-17-18(7)10;1-5-8(4-19)20-10(9(5)13)6-2-3-7-11(14)16-12(15)17-18(6)7;1-5-8(3-18)20-11(10(5)19)7-2-6(13)9-12(14)15-4-16-17(7)9;1-5-8(22)9(23-12(5,4-21)18-19-15)6-2-3-7-10(13)16-11(14)17-20(6)7;1-6-9(21)10(22-12(6,4-20)17-18-14)7-2-3-8-11(13)15-5-16-19(7)8;1-5-8(4-18)20-10(9(5)19)6-2-3-7-11(13)15-12(14)16-17(6)7/h3-4,6-7,10,22H,5H2,1-2H3,(H4,14,15,17,18);2,4-5,8-9,11,19H,3H2,1H3,(H2,15,16,17);2-3,5,8-10,19H,4H2,1H3,(H4,14,15,16,17);2,4-5,8,10-11,18-19H,3H2,1H3,(H2,14,15,16);2-3,5,8-9,21-22H,4H2,1H3,(H4,13,14,16,17);2-3,5-6,9-10,20-21H,4H2,1H3,(H2,13,15,16);2-3,5,8-10,18-19H,4H2,1H3,(H4,13,14,15,16)/t6-,7+,10-,13-;5-,8-,9+,11+;5-,8-,9+,10+;5-,8-,10+,11+;5-,8-,9-,12+;6-,9-,10-,12+;5-,8-,9+,10+/m1111001/s1
InChIKeyADADNWSUEDZHSB-KXPVDCSQSA-N
XLogP2.87
TPSA930.97 Ų
H-Bond Donors22
H-Bond Acceptors53
Rotatable Bonds17
Heavy Atoms148
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002286.90
LogP ≤ 52.87
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-2-azido-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-5-azido-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3R,4S,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-2-azido-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-5-azido-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3R,4S,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of [(2S,3R,4S,5S)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-2-azido-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-5-azido-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3R,4S,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol (CID 157076384) is [(2S,3R,4S,5S)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-2-azido-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-5-azido-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3R,4S,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for [(2S,3R,4S,5S)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-2-azido-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-5-azido-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3R,4S,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for [(2S,3R,4S,5S)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-2-azido-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-5-azido-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3R,4S,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol is C[C@H]1[C@H](F)[C@H](c2cc(I)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@H](F)[C@H](c2ccc3c(N)nc(N)nn23)O[C@@H]1CO.C[C@H]1[C@H](O)[C@H](c2cc(I)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@H](O)[C@H](c2ccc3c(N)nc(N)nn23)O[C@@H]1CO.C[C@H]1[C@H](O)[C@H](c2ccc3c(N)nc(N)nn23)O[C@@]1(CO)N=[N+]=[N-].C[C@H]1[C@H](O)[C@H](c2ccc3c(N)ncnn23)O[C@@]1(CO)N=[N+]=[N-].C[C@H]1[C@H](c2ccc3c(N)nc(N)nn23)O[C@@](CO)(N=[N+]=[N-])[C@H]1C.
What is the InChIKey of [(2S,3R,4S,5S)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-2-azido-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-5-azido-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3R,4S,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is ADADNWSUEDZHSB-KXPVDCSQSA-N. The full InChI is InChI=1S/C13H18N8O2.C12H14FIN4O2.C12H16FN5O2.C12H15IN4O3.C12H16N8O3.C12H15N7O3.C12H17N5O3/c1-6-7(2)13(5-22,19-20-16)23-10(6)8-3-4-9-11(14)17-12(15)18-21(8)9;1-5-8(3-19)20-11(9(5)13)7-2-6(14)10-12(15)16-4-17-18(7)10;1-5-8(4-19)20-10(9(5)13)6-2-3-7-11(14)16-12(15)17-18(6)7;1-5-8(3-18)20-11(10(5)19)7-2-6(13)9-12(14)15-4-16-17(7)9;1-5-8(22)9(23-12(5,4-21)18-19-15)6-2-3-7-10(13)16-11(14)17-20(6)7;1-6-9(21)10(22-12(6,4-20)17-18-14)7-2-3-8-11(13)15-5-16-19(7)8;1-5-8(4-18)20-10(9(5)19)6-2-3-7-11(13)15-12(14)16-17(6)7/h3-4,6-7,10,22H,5H2,1-2H3,(H4,14,15,17,18);2,4-5,8-9,11,19H,3H2,1H3,(H2,15,16,17);2-3,5,8-10,19H,4H2,1H3,(H4,14,15,16,17);2,4-5,8,10-11,18-19H,3H2,1H3,(H2,14,15,16);2-3,5,8-9,21-22H,4H2,1H3,(H4,13,14,16,17);2-3,5-6,9-10,20-21H,4H2,1H3,(H2,13,15,16);2-3,5,8-10,18-19H,4H2,1H3,(H4,13,14,15,16)/t6-,7+,10-,13-;5-,8-,9+,11+;5-,8-,9+,10+;5-,8-,10+,11+;5-,8-,9-,12+;6-,9-,10-,12+;5-,8-,9+,10+/m1111001/s1.
What are the key properties of [(2S,3R,4S,5S)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-2-azido-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-5-azido-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3R,4S,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol?
[(2S,3R,4S,5S)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-2-azido-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-5-azido-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3R,4S,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 2286.90 g/mol, XLogP of 2.87, 17 rotatable bonds, 22 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-5-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;(2S,3S,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-azido-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3S,4R,5R)-2-azido-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyloxolan-2-yl]methanol;(2S,3S,4S,5S)-5-azido-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol;[(2S,3R,4S,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 157076384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).