CID 158700232

C57H76BCl2N17NaO15S — CID 158700232

IUPAC—
SMILESCC(C)c1cc(C=O)on1.CC(C)c1cc(CCl)on1.CC(C)c1cc(CO)on1.CC(C)c1cc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)on1.CC(C)c1cc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)on1.CS(=O)(=O)Cl.Cn1cnc2c1c(=O)[nH]c(=O)n2C.[B].[H-].[Na+]
InChIInChI=1S/2C14H17N5O3.C7H10ClNO.C7H8N4O2.C7H11NO2.C7H9NO2.CH3ClO2S.B.Na.H/c2*1-8(2)10-5-9(22-16-10)6-19-13(20)11-12(15-7-17(11)3)18(4)14(19)21;1-5(2)7-3-6(4-8)10-9-7;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;2*1-5(2)7-3-6(4-9)10-8-7;1-5(2,3)4;;;/h2*5,7-8H,6H2,1-4H3;3,5H,4H2,1-2H3;3H,1-2H3,(H,9,12,13);3,5,9H,4H2,1-2H3;3-5H,1-2H3;1H3;;;/q;;;;;;;;+1;-1
InChIKeyYKAFXZUYQONFDC-UHFFFAOYSA-N
MW1376.11 g/mol
LogP2.51
Rot. Bonds12

About CID 158700232

CID 158700232 (PubChem CID 158700232) has the molecular formula C57H76BCl2N17NaO15S and a molecular weight of 1376.11 g/mol.

Molecular Properties

Compound NameCID 158700232
PubChem CID158700232
Molecular FormulaC57H76BCl2N17NaO15S
Molecular Weight1376.11 g/mol
Exact Mass1374.48
IUPAC Name—
SMILESCC(C)c1cc(C=O)on1.CC(C)c1cc(CCl)on1.CC(C)c1cc(CO)on1.CC(C)c1cc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)on1.CC(C)c1cc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)on1.CS(=O)(=O)Cl.Cn1cnc2c1c(=O)[nH]c(=O)n2C.[B].[H-].[Na+]
InChIInChI=1S/2C14H17N5O3.C7H10ClNO.C7H8N4O2.C7H11NO2.C7H9NO2.CH3ClO2S.B.Na.H/c2*1-8(2)10-5-9(22-16-10)6-19-13(20)11-12(15-7-17(11)3)18(4)14(19)21;1-5(2)7-3-6(4-8)10-9-7;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;2*1-5(2)7-3-6(4-9)10-8-7;1-5(2,3)4;;;/h2*5,7-8H,6H2,1-4H3;3,5H,4H2,1-2H3;3H,1-2H3,(H,9,12,13);3,5,9H,4H2,1-2H3;3-5H,1-2H3;1H3;;;/q;;;;;;;;+1;-1
InChIKeyYKAFXZUYQONFDC-UHFFFAOYSA-N
XLogP2.51
TPSA397.91 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001376.11
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 145301412
3-(chloromethyl)-7-methylpurine-2,6-dione
CID 150670928
CID 159461254
CID 159461254
sodium;3,7-dimethylpurine-2,6-dione;acetate
CID 23689356
3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate
CID 87299220
3-(3-hydroxybutyl)-7-methylpurine-2,6-dione
CID 163944099
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
CID 122445304
disodium;3,7-dimethylpurine-2,6-dione;2-oxidobenzoate
CID 73050807
2-oxo-3-pentan-3-yl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 50973390
3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione
CID 51058619
1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 121279243

Frequently Asked Questions

What is the IUPAC name of CID 158700232?
The IUPAC name of CID 158700232 (CID 158700232) is not available.
What is the SMILES notation for CID 158700232?
The canonical SMILES for CID 158700232 is CC(C)c1cc(C=O)on1.CC(C)c1cc(CCl)on1.CC(C)c1cc(CO)on1.CC(C)c1cc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)on1.CC(C)c1cc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)on1.CS(=O)(=O)Cl.Cn1cnc2c1c(=O)[nH]c(=O)n2C.[B].[H-].[Na+].
What is the InChIKey of CID 158700232?
The InChIKey is YKAFXZUYQONFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H17N5O3.C7H10ClNO.C7H8N4O2.C7H11NO2.C7H9NO2.CH3ClO2S.B.Na.H/c2*1-8(2)10-5-9(22-16-10)6-19-13(20)11-12(15-7-17(11)3)18(4)14(19)21;1-5(2)7-3-6(4-8)10-9-7;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;2*1-5(2)7-3-6(4-9)10-8-7;1-5(2,3)4;;;/h2*5,7-8H,6H2,1-4H3;3,5H,4H2,1-2H3;3H,1-2H3,(H,9,12,13);3,5,9H,4H2,1-2H3;3-5H,1-2H3;1H3;;;/q;;;;;;;;+1;-1.
What are the key properties of CID 158700232?
CID 158700232 has a molecular weight of 1376.11 g/mol, XLogP of 2.51, 12 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158700232 is sourced from PubChem (CID 158700232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).