CID 158480585

C93H141BBrCl6F3N17O16Si3 — CID 158480585

IUPAC—
SMILESC.C.C.C.CCO.CC[B]F.CC[C@H]1OC(=O)[C@](C)(Cl)[C@@H]1OC(=O)c1ccccc1.CC[C@H]1OC(O)(c2ccc3c(N)ncnn23)[C@](C)(Cl)[C@@H]1OC(=O)c1ccccc1.CC[C@H]1OC(c2ccc3c(N)ncnn23)[C@](C)(Cl)[C@@H]1OC(=O)c1ccccc1.CC[SiH](CC)CC.C[C@]1(Cl)C(c2ccc3c(N)ncnn23)O[C@H](CO)[C@H]1O.C[Si](C)(Cl)CC[Si](C)(C)Cl.FF.NCO.Nc1ncnn2c(Br)ccc12
InChIInChI=1S/C20H21ClN4O4.C20H21ClN4O3.C14H15ClO4.C12H15ClN4O3.C6H5BrN4.C6H16Cl2Si2.C6H16Si.C2H5BF.C2H6O.CH5NO.4CH4.F2/c1-3-14-16(28-18(26)12-7-5-4-6-8-12)19(2,21)20(27,29-14)15-10-9-13-17(22)23-11-24-25(13)15;1-3-15-17(28-19(26)12-7-5-4-6-8-12)20(2,21)16(27-15)13-9-10-14-18(22)23-11-24-25(13)14;1-3-10-11(14(2,15)13(17)18-10)19-12(16)9-7-5-4-6-8-9;1-12(13)9(19)8(4-18)20-10(12)6-2-3-7-11(14)15-5-16-17(6)7;7-5-2-1-4-6(8)9-3-10-11(4)5;1-9(2,7)5-6-10(3,4)8;1-4-7(5-2)6-3;1-2-3-4;1-2-3;2-1-3;;;;;1-2/h4-11,14,16,27H,3H2,1-2H3,(H2,22,23,24);4-11,15-17H,3H2,1-2H3,(H2,22,23,24);4-8,10-11H,3H2,1-2H3;2-3,5,8-10,18-19H,4H2,1H3,(H2,14,15,16);1-3H,(H2,8,9,10);5-6H2,1-4H3;7H,4-6H2,1-3H3;2H2,1H3;3H,2H2,1H3;3H,1-2H2;4*1H4;/t14-,16-,19-,20?;15-,16?,17-,20+;10-,11-,14-;8-,9-,10?,12-;;;;;;;;;;;/m1111.........../s1
InChIKeyDUCYARQDFCZPDI-KGDYGMLSSA-N
MW2197.94 g/mol
LogP19.03
Rot. Bonds20

About CID 158480585

CID 158480585 (PubChem CID 158480585) has the molecular formula C93H141BBrCl6F3N17O16Si3 and a molecular weight of 2197.94 g/mol.

Molecular Properties

Compound NameCID 158480585
PubChem CID158480585
Molecular FormulaC93H141BBrCl6F3N17O16Si3
Molecular Weight2197.94 g/mol
Exact Mass2192.74
IUPAC Name—
SMILESC.C.C.C.CCO.CC[B]F.CC[C@H]1OC(=O)[C@](C)(Cl)[C@@H]1OC(=O)c1ccccc1.CC[C@H]1OC(O)(c2ccc3c(N)ncnn23)[C@](C)(Cl)[C@@H]1OC(=O)c1ccccc1.CC[C@H]1OC(c2ccc3c(N)ncnn23)[C@](C)(Cl)[C@@H]1OC(=O)c1ccccc1.CC[SiH](CC)CC.C[C@]1(Cl)C(c2ccc3c(N)ncnn23)O[C@H](CO)[C@H]1O.C[Si](C)(Cl)CC[Si](C)(C)Cl.FF.NCO.Nc1ncnn2c(Br)ccc12
InChIInChI=1S/C20H21ClN4O4.C20H21ClN4O3.C14H15ClO4.C12H15ClN4O3.C6H5BrN4.C6H16Cl2Si2.C6H16Si.C2H5BF.C2H6O.CH5NO.4CH4.F2/c1-3-14-16(28-18(26)12-7-5-4-6-8-12)19(2,21)20(27,29-14)15-10-9-13-17(22)23-11-24-25(13)15;1-3-15-17(28-19(26)12-7-5-4-6-8-12)20(2,21)16(27-15)13-9-10-14-18(22)23-11-24-25(13)14;1-3-10-11(14(2,15)13(17)18-10)19-12(16)9-7-5-4-6-8-9;1-12(13)9(19)8(4-18)20-10(12)6-2-3-7-11(14)15-5-16-17(6)7;7-5-2-1-4-6(8)9-3-10-11(4)5;1-9(2,7)5-6-10(3,4)8;1-4-7(5-2)6-3;1-2-3-4;1-2-3;2-1-3;;;;;1-2/h4-11,14,16,27H,3H2,1-2H3,(H2,22,23,24);4-11,15-17H,3H2,1-2H3,(H2,22,23,24);4-8,10-11H,3H2,1-2H3;2-3,5,8-10,18-19H,4H2,1H3,(H2,14,15,16);1-3H,(H2,8,9,10);5-6H2,1-4H3;7H,4-6H2,1-3H3;2H2,1H3;3H,2H2,1H3;3H,1-2H2;4*1H4;/t14-,16-,19-,20?;15-,16?,17-,20+;10-,11-,14-;8-,9-,10?,12-;;;;;;;;;;;/m1111.........../s1
InChIKeyDUCYARQDFCZPDI-KGDYGMLSSA-N
XLogP19.03
TPSA484.90 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds20
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002197.94
LogP ≤ 519.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoylperoxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 163501602
(2S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 154009986
(3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol
CID 147770272
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzoyloxy-5-cyano-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 172874216
[(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
CID 161100489
CID 161100489
[(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[1,2-b]pyridazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol
CID 123457297
CID 159597144
CID 159597144
(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;chloro-[2-[chloro(dimethyl)silyl]ethyl]-dimethylsilane;(3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-one;7-iodopyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 157070537
(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 70914673
(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;(2R,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;[(2R,3R,4R)-5-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;azane;[(2R,3R,4R)-3-benzoyloxy-5-[2,4-bis(methylsulfanyl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;methane
CID 161333695
(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol;aminomethanol;[(2R,3R,4R)-5-bromo-4-chloro-2-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-4-chloro-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;methane;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 161149324

Frequently Asked Questions

What is the IUPAC name of CID 158480585?
The IUPAC name of CID 158480585 (CID 158480585) is not available.
What is the SMILES notation for CID 158480585?
The canonical SMILES for CID 158480585 is C.C.C.C.CCO.CC[B]F.CC[C@H]1OC(=O)[C@](C)(Cl)[C@@H]1OC(=O)c1ccccc1.CC[C@H]1OC(O)(c2ccc3c(N)ncnn23)[C@](C)(Cl)[C@@H]1OC(=O)c1ccccc1.CC[C@H]1OC(c2ccc3c(N)ncnn23)[C@](C)(Cl)[C@@H]1OC(=O)c1ccccc1.CC[SiH](CC)CC.C[C@]1(Cl)C(c2ccc3c(N)ncnn23)O[C@H](CO)[C@H]1O.C[Si](C)(Cl)CC[Si](C)(C)Cl.FF.NCO.Nc1ncnn2c(Br)ccc12.
What is the InChIKey of CID 158480585?
The InChIKey is DUCYARQDFCZPDI-KGDYGMLSSA-N. The full InChI is InChI=1S/C20H21ClN4O4.C20H21ClN4O3.C14H15ClO4.C12H15ClN4O3.C6H5BrN4.C6H16Cl2Si2.C6H16Si.C2H5BF.C2H6O.CH5NO.4CH4.F2/c1-3-14-16(28-18(26)12-7-5-4-6-8-12)19(2,21)20(27,29-14)15-10-9-13-17(22)23-11-24-25(13)15;1-3-15-17(28-19(26)12-7-5-4-6-8-12)20(2,21)16(27-15)13-9-10-14-18(22)23-11-24-25(13)14;1-3-10-11(14(2,15)13(17)18-10)19-12(16)9-7-5-4-6-8-9;1-12(13)9(19)8(4-18)20-10(12)6-2-3-7-11(14)15-5-16-17(6)7;7-5-2-1-4-6(8)9-3-10-11(4)5;1-9(2,7)5-6-10(3,4)8;1-4-7(5-2)6-3;1-2-3-4;1-2-3;2-1-3;;;;;1-2/h4-11,14,16,27H,3H2,1-2H3,(H2,22,23,24);4-11,15-17H,3H2,1-2H3,(H2,22,23,24);4-8,10-11H,3H2,1-2H3;2-3,5,8-10,18-19H,4H2,1H3,(H2,14,15,16);1-3H,(H2,8,9,10);5-6H2,1-4H3;7H,4-6H2,1-3H3;2H2,1H3;3H,2H2,1H3;3H,1-2H2;4*1H4;/t14-,16-,19-,20?;15-,16?,17-,20+;10-,11-,14-;8-,9-,10?,12-;;;;;;;;;;;/m1111.........../s1.
What are the key properties of CID 158480585?
CID 158480585 has a molecular weight of 2197.94 g/mol, XLogP of 19.03, 20 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158480585 is sourced from PubChem (CID 158480585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).