CID 159461254

C64H78BBrCsF4N22O21SSi — CID 159461254

IUPAC—
SMILESCOC(=O)c1cc(C)on1.COC(=O)c1cc(CBr)on1.COC(=O)c1cc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)on1.C[Si](C)(C)C(F)(F)F.Cn1cnc2c1c(=O)[nH]c(=O)n2C.Cn1cnc2c1c(=O)n(Cc1cc(C(C)(C)O)no1)c(=O)n2C.Cn1cnc2c1c(=O)n(Cc1cc(C(C)(C)O)no1)c(=O)n2C.[B]=NS.[Cs+].[F-]
InChIInChI=1S/2C14H17N5O4.C13H13N5O5.C7H8N4O2.C6H6BrNO3.C6H7NO3.C4H9F3Si.BHNS.Cs.FH/c2*1-14(2,22)9-5-8(23-16-9)6-19-12(20)10-11(15-7-17(10)3)18(4)13(19)21;1-16-6-14-10-9(16)11(19)18(13(21)17(10)2)5-7-4-8(15-23-7)12(20)22-3;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-10-6(9)5-2-4(3-7)11-8-5;1-4-3-5(7-10-4)6(8)9-2;1-8(2,3)4(5,6)7;1-2-3;;/h2*5,7,22H,6H2,1-4H3;4,6H,5H2,1-3H3;3H,1-2H3,(H,9,12,13);2H,3H2,1H3;3H,1-2H3;1-3H3;3H;;1H/q;;;;;;;;+1;/p-1
InChIKeyCBUZZYHCKJFLFJ-UHFFFAOYSA-M
MW1851.23 g/mol
LogP-3.65
Rot. Bonds12

About CID 159461254

CID 159461254 (PubChem CID 159461254) has the molecular formula C64H78BBrCsF4N22O21SSi and a molecular weight of 1851.23 g/mol.

Molecular Properties

Compound NameCID 159461254
PubChem CID159461254
Molecular FormulaC64H78BBrCsF4N22O21SSi
Molecular Weight1851.23 g/mol
Exact Mass1849.35
IUPAC Name—
SMILESCOC(=O)c1cc(C)on1.COC(=O)c1cc(CBr)on1.COC(=O)c1cc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)on1.C[Si](C)(C)C(F)(F)F.Cn1cnc2c1c(=O)[nH]c(=O)n2C.Cn1cnc2c1c(=O)n(Cc1cc(C(C)(C)O)no1)c(=O)n2C.Cn1cnc2c1c(=O)n(Cc1cc(C(C)(C)O)no1)c(=O)n2C.[B]=NS.[Cs+].[F-]
InChIInChI=1S/2C14H17N5O4.C13H13N5O5.C7H8N4O2.C6H6BrNO3.C6H7NO3.C4H9F3Si.BHNS.Cs.FH/c2*1-14(2,22)9-5-8(23-16-9)6-19-12(20)10-11(15-7-17(10)3)18(4)13(19)21;1-16-6-14-10-9(16)11(19)18(13(21)17(10)2)5-7-4-8(15-23-7)12(20)22-3;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-10-6(9)5-2-4(3-7)11-8-5;1-4-3-5(7-10-4)6(8)9-2;1-8(2,3)4(5,6)7;1-2-3;;/h2*5,7,22H,6H2,1-4H3;4,6H,5H2,1-3H3;3H,1-2H3,(H,9,12,13);2H,3H2,1H3;3H,1-2H3;1-3H3;3H;;1H/q;;;;;;;;+1;/p-1
InChIKeyCBUZZYHCKJFLFJ-UHFFFAOYSA-M
XLogP-3.65
TPSA520.01 Ų
H-Bond Donors4
H-Bond Acceptors43
Rotatable Bonds12
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001851.23
LogP ≤ 5-3.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1043

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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 158700232
5-(4-bromobutyl)-3-methyl-1,2-oxazole;bis(3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2,2,2-trifluoroethyl)purine-2,6-dione);1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate
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methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate
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3,7-dimethyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione
CID 121279368
1-[(6-bromo-3-pyridinyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]purine-2,6-dione
CID 159002498
sodium;3,7-dimethylpurine-2,6-dione;acetate
CID 23689356
3,7-dimethyl-1-[2-[4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,3-thiazol-5-yl]ethyl]purine-2,6-dione
CID 162575446
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 18776400
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3,5-dimethylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of CID 159461254?
The IUPAC name of CID 159461254 (CID 159461254) is not available.
What is the SMILES notation for CID 159461254?
The canonical SMILES for CID 159461254 is COC(=O)c1cc(C)on1.COC(=O)c1cc(CBr)on1.COC(=O)c1cc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)on1.C[Si](C)(C)C(F)(F)F.Cn1cnc2c1c(=O)[nH]c(=O)n2C.Cn1cnc2c1c(=O)n(Cc1cc(C(C)(C)O)no1)c(=O)n2C.Cn1cnc2c1c(=O)n(Cc1cc(C(C)(C)O)no1)c(=O)n2C.[B]=NS.[Cs+].[F-].
What is the InChIKey of CID 159461254?
The InChIKey is CBUZZYHCKJFLFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C14H17N5O4.C13H13N5O5.C7H8N4O2.C6H6BrNO3.C6H7NO3.C4H9F3Si.BHNS.Cs.FH/c2*1-14(2,22)9-5-8(23-16-9)6-19-12(20)10-11(15-7-17(10)3)18(4)13(19)21;1-16-6-14-10-9(16)11(19)18(13(21)17(10)2)5-7-4-8(15-23-7)12(20)22-3;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-10-6(9)5-2-4(3-7)11-8-5;1-4-3-5(7-10-4)6(8)9-2;1-8(2,3)4(5,6)7;1-2-3;;/h2*5,7,22H,6H2,1-4H3;4,6H,5H2,1-3H3;3H,1-2H3,(H,9,12,13);2H,3H2,1H3;3H,1-2H3;1-3H3;3H;;1H/q;;;;;;;;+1;/p-1.
What are the key properties of CID 159461254?
CID 159461254 has a molecular weight of 1851.23 g/mol, XLogP of -3.65, 12 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159461254 is sourced from PubChem (CID 159461254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).