CID 160618508

C45H39BF6LiN8O11 — CID 160618508

IUPAC—
SMILESCOC(=O)c1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(CO)cc2)n(C)c1=O.[B].[H-].[Li+]
InChIInChI=1S/C23H19F3N4O6.C22H19F3N4O5.B.Li.H/c1-28-18-17(19(31)29(2)22(28)33)30(12-13-7-9-14(10-8-13)20(32)34-3)21(27-18)35-15-5-4-6-16(11-15)36-23(24,25)26;1-27-18-17(19(31)28(2)21(27)32)29(11-13-6-8-14(12-30)9-7-13)20(26-18)33-15-4-3-5-16(10-15)34-22(23,24)25;;;/h4-11H,12H2,1-3H3;3-10,30H,11-12H2,1-2H3;;;/q;;;+1;-1
InChIKeyFDWKJBLRHIFINR-UHFFFAOYSA-N
MW999.59 g/mol
LogP2.36
Rot. Bonds12

About CID 160618508

CID 160618508 (PubChem CID 160618508) has the molecular formula C45H39BF6LiN8O11 and a molecular weight of 999.59 g/mol.

Molecular Properties

Compound NameCID 160618508
PubChem CID160618508
Molecular FormulaC45H39BF6LiN8O11
Molecular Weight999.59 g/mol
Exact Mass999.29
IUPAC Name—
SMILESCOC(=O)c1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(CO)cc2)n(C)c1=O.[B].[H-].[Li+]
InChIInChI=1S/C23H19F3N4O6.C22H19F3N4O5.B.Li.H/c1-28-18-17(19(31)29(2)22(28)33)30(12-13-7-9-14(10-8-13)20(32)34-3)21(27-18)35-15-5-4-6-16(11-15)36-23(24,25)26;1-27-18-17(19(31)28(2)21(27)32)29(11-13-6-8-14(12-30)9-7-13)20(26-18)33-15-4-3-5-16(10-15)34-22(23,24)25;;;/h4-11H,12H2,1-3H3;3-10,30H,11-12H2,1-2H3;;;/q;;;+1;-1
InChIKeyFDWKJBLRHIFINR-UHFFFAOYSA-N
XLogP2.36
TPSA207.09 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.59
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

7-[[4-[(Dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402352
1-(3-Hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402808
methyl 4-((1,3-dimethyl-2,6-dioxo-8-(3-(trifluoromethoxy)phenoxy)-2,3-dihydro-1H-purin-7(6H)-yl)methyl)benzoate
CID 90404068
7-(4-(hydroxymethyl)benzyl)-1,3-dimethyl-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90404438
methyl 4-[[2-hydroxy-1,3-dimethyl-6-oxo-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-7-yl]methyl]benzoate
CID 132095044
7-[[4-(Methoxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 132095172
Benzyl 2,2-difluoro-2-[3-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxyphenyl]acetate
CID 135269003
2-Hydroxy-1-(3-hydroxypropyl)-2,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purin-6-one
CID 144761942
8-[4-Fluoro-3-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 144762381
7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one
CID 146200353
7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;1-ethyl-3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane
CID 157764994
7-[(4-Chlorophenyl)methyl]-1-(2-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-methoxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;methane;oxolane
CID 158138008

Frequently Asked Questions

What is the IUPAC name of CID 160618508?
The IUPAC name of CID 160618508 (CID 160618508) is not available.
What is the SMILES notation for CID 160618508?
The canonical SMILES for CID 160618508 is COC(=O)c1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(CO)cc2)n(C)c1=O.[B].[H-].[Li+].
What is the InChIKey of CID 160618508?
The InChIKey is FDWKJBLRHIFINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O6.C22H19F3N4O5.B.Li.H/c1-28-18-17(19(31)29(2)22(28)33)30(12-13-7-9-14(10-8-13)20(32)34-3)21(27-18)35-15-5-4-6-16(11-15)36-23(24,25)26;1-27-18-17(19(31)28(2)21(27)32)29(11-13-6-8-14(12-30)9-7-13)20(26-18)33-15-4-3-5-16(10-15)34-22(23,24)25;;;/h4-11H,12H2,1-3H3;3-10,30H,11-12H2,1-2H3;;;/q;;;+1;-1.
What are the key properties of CID 160618508?
CID 160618508 has a molecular weight of 999.59 g/mol, XLogP of 2.36, 12 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160618508 is sourced from PubChem (CID 160618508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).