CID 159914304

C47H67F6N8O12S4Si2- — CID 159914304

IUPAC—
SMILESCC(=O)Nc1nc(=O)n(C2CC(OC[S-](=S)=S)C(CO[Si](C)(C)C(C)(C)C)O2)cc1C#CCNC(=O)C(F)(F)F.CSCOC1CC(n2cc(C#CCNC(=O)C(F)(F)F)c(NC(C)=O)nc2=O)OC1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H35F3N4O6SSi.C23H32F3N4O6S3Si/c1-15(32)29-20-16(9-8-10-28-21(33)24(25,26)27)12-31(22(34)30-20)19-11-17(35-14-38-5)18(37-19)13-36-39(6,7)23(2,3)4;1-14(31)28-19-15(8-7-9-27-20(32)23(24,25)26)11-30(21(33)29-19)18-10-16(34-13-39(37)38)17(36-18)12-35-40(5,6)22(2,3)4/h12,17-19H,10-11,13-14H2,1-7H3,(H,28,33)(H,29,30,32,34);11,16-18H,9-10,12-13H2,1-6H3,(H,27,32)(H,28,29,31,33)/q;-1
InChIKeyUERLXUWUWZCZLK-UHFFFAOYSA-N
MW1234.52 g/mol
LogP5.67
Rot. Bonds18

About CID 159914304

CID 159914304 (PubChem CID 159914304) has the molecular formula C47H67F6N8O12S4Si2- and a molecular weight of 1234.52 g/mol.

Molecular Properties

Compound NameCID 159914304
PubChem CID159914304
Molecular FormulaC47H67F6N8O12S4Si2-
Molecular Weight1234.52 g/mol
Exact Mass1233.32
IUPAC Name—
SMILESCC(=O)Nc1nc(=O)n(C2CC(OC[S-](=S)=S)C(CO[Si](C)(C)C(C)(C)C)O2)cc1C#CCNC(=O)C(F)(F)F.CSCOC1CC(n2cc(C#CCNC(=O)C(F)(F)F)c(NC(C)=O)nc2=O)OC1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H35F3N4O6SSi.C23H32F3N4O6S3Si/c1-15(32)29-20-16(9-8-10-28-21(33)24(25,26)27)12-31(22(34)30-20)19-11-17(35-14-38-5)18(37-19)13-36-39(6,7)23(2,3)4;1-14(31)28-19-15(8-7-9-27-20(32)23(24,25)26)11-30(21(33)29-19)18-10-16(34-13-39(37)38)17(36-18)12-35-40(5,6)22(2,3)4/h12,17-19H,10-11,13-14H2,1-7H3,(H,28,33)(H,29,30,32,34);11,16-18H,9-10,12-13H2,1-6H3,(H,27,32)(H,28,29,31,33)/q;-1
InChIKeyUERLXUWUWZCZLK-UHFFFAOYSA-N
XLogP5.67
TPSA241.56 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.52
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 87338372
2,2,2-trifluoro-N-[3-[4-formamido-1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]acetamide
CID 129140452
N-[3-[2-amino-7-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 11706940
N-[7-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 175677649
N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,2-dimethylpropylsulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;N-[3-[1-[(2R,5R)-4-(2,2-dimethylpropylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 160764413
N-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide
CID 159573652
N-[1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140914351
N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide
CID 88873104
N-[3-[4-[[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 90996622
2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]prop-2-ynyl]acetamide
CID 172500704
N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 86613610
N-[3-[1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 155631232

Frequently Asked Questions

What is the IUPAC name of CID 159914304?
The IUPAC name of CID 159914304 (CID 159914304) is not available.
What is the SMILES notation for CID 159914304?
The canonical SMILES for CID 159914304 is CC(=O)Nc1nc(=O)n(C2CC(OC[S-](=S)=S)C(CO[Si](C)(C)C(C)(C)C)O2)cc1C#CCNC(=O)C(F)(F)F.CSCOC1CC(n2cc(C#CCNC(=O)C(F)(F)F)c(NC(C)=O)nc2=O)OC1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of CID 159914304?
The InChIKey is UERLXUWUWZCZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3N4O6SSi.C23H32F3N4O6S3Si/c1-15(32)29-20-16(9-8-10-28-21(33)24(25,26)27)12-31(22(34)30-20)19-11-17(35-14-38-5)18(37-19)13-36-39(6,7)23(2,3)4;1-14(31)28-19-15(8-7-9-27-20(32)23(24,25)26)11-30(21(33)29-19)18-10-16(34-13-39(37)38)17(36-18)12-35-40(5,6)22(2,3)4/h12,17-19H,10-11,13-14H2,1-7H3,(H,28,33)(H,29,30,32,34);11,16-18H,9-10,12-13H2,1-6H3,(H,27,32)(H,28,29,31,33)/q;-1.
What are the key properties of CID 159914304?
CID 159914304 has a molecular weight of 1234.52 g/mol, XLogP of 5.67, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159914304 is sourced from PubChem (CID 159914304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).