sodium;2-benzhydryloxyethanol;1-(2-benzhydryloxyethyl)-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethylpurine-2,6-dione);methane;2-methylpropan-2-ol;[phenyl(propoxy)methyl]benzene;hydroxide

C73H91N12NaO12 — CID 158290569

IUPACsodium;2-benzhydryloxyethanol;1-(2-benzhydryloxyethyl)-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethylpurine-2,6-dione);methane;2-methylpropan-2-ol;[phenyl(propoxy)methyl]benzene;hydroxide
SMILESC.C.CC(C)(C)O.CCCOC(c1ccccc1)c1ccccc1.Cn1cnc2c1c(=O)[nH]c(=O)n2C.Cn1cnc2c1c(=O)[nH]c(=O)n2C.Cn1cnc2c1c(=O)n(CCOC(c1ccccc1)c1ccccc1)c(=O)n2C.OCCOC(c1ccccc1)c1ccccc1.[Na+].[OH-]
InChIInChI=1S/C22H22N4O3.C16H18O.C15H16O2.2C7H8N4O2.C4H10O.2CH4.Na.H2O/c1-24-15-23-20-18(24)21(27)26(22(28)25(20)2)13-14-29-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-2-13-17-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;2*1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-4(2,3)5;;;;/h3-12,15,19H,13-14H2,1-2H3;3-12,16H,2,13H2,1H3;1-10,15-16H,11-12H2;2*3H,1-2H3,(H,9,12,13);5H,1-3H3;2*1H4;;1H2/q;;;;;;;;+1;/p-1
InChIKeyGLHLIILETIMCJA-UHFFFAOYSA-M
MW1351.59 g/mol
LogP6.02
Rot. Bonds16

About sodium;2-benzhydryloxyethanol;1-(2-benzhydryloxyethyl)-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethylpurine-2,6-dione);methane;2-methylpropan-2-ol;[phenyl(propoxy)methyl]benzene;hydroxide

sodium;2-benzhydryloxyethanol;1-(2-benzhydryloxyethyl)-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethylpurine-2,6-dione);methane;2-methylpropan-2-ol;[phenyl(propoxy)methyl]benzene;hydroxide (PubChem CID 158290569) has the molecular formula C73H91N12NaO12 and a molecular weight of 1351.59 g/mol. Its IUPAC name is sodium;2-benzhydryloxyethanol;1-(2-benzhydryloxyethyl)-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethylpurine-2,6-dione);methane;2-methylpropan-2-ol;[phenyl(propoxy)methyl]benzene;hydroxide.

Molecular Properties

Compound Namesodium;2-benzhydryloxyethanol;1-(2-benzhydryloxyethyl)-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethylpurine-2,6-dione);methane;2-methylpropan-2-ol;[phenyl(propoxy)methyl]benzene;hydroxide
PubChem CID158290569
Molecular FormulaC73H91N12NaO12
Molecular Weight1351.59 g/mol
Exact Mass1350.68
IUPAC Namesodium;2-benzhydryloxyethanol;1-(2-benzhydryloxyethyl)-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethylpurine-2,6-dione);methane;2-methylpropan-2-ol;[phenyl(propoxy)methyl]benzene;hydroxide
SMILESC.C.CC(C)(C)O.CCCOC(c1ccccc1)c1ccccc1.Cn1cnc2c1c(=O)[nH]c(=O)n2C.Cn1cnc2c1c(=O)[nH]c(=O)n2C.Cn1cnc2c1c(=O)n(CCOC(c1ccccc1)c1ccccc1)c(=O)n2C.OCCOC(c1ccccc1)c1ccccc1.[Na+].[OH-]
InChIInChI=1S/C22H22N4O3.C16H18O.C15H16O2.2C7H8N4O2.C4H10O.2CH4.Na.H2O/c1-24-15-23-20-18(24)21(27)26(22(28)25(20)2)13-14-29-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-2-13-17-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;2*1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-4(2,3)5;;;;/h3-12,15,19H,13-14H2,1-2H3;3-12,16H,2,13H2,1H3;1-10,15-16H,11-12H2;2*3H,1-2H3,(H,9,12,13);5H,1-3H3;2*1H4;;1H2/q;;;;;;;;+1;/p-1
InChIKeyGLHLIILETIMCJA-UHFFFAOYSA-M
XLogP6.02
TPSA305.33 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001351.59
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze sodium;2-benzhydryloxyethanol;1-(2-benzhydryloxyethyl)-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethylpurine-2,6-dione);methane;2-methylpropan-2-ol;[phenyl(propoxy)methyl]benzene;hydroxide with MolForge

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Related Compounds

2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one
CID 135925138
Bietanautine
CID 11607326
1,3-dimethyl-7-[(1S)-1-phenylmethoxyprop-2-enyl]purine-2,6-dione
CID 139050774
bis([(1R,4S,7S,8R,10R)-8-(6-oxo-1H-purin-9-yl)-10-(trityloxymethyl)-2,6,9-trioxa-11-azatricyclo[5.3.1.04,11]undecan-4-yl]methyl acetate);bis(propan-2-ol)
CID 139193252
9-[2-hydroxy-1-(1-hydroxy-3-trityloxypropan-2-yl)oxyethyl]-2-(tritylamino)-1H-purin-6-one
CID 162406854
7-[2-[4-(2-Benzhydryloxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
CID 3087869
1-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)-3-(trityloxy)propan-2-yl acetate
CID 237419
1-benzyl-9-[(2R,3R,4S,5R)-3-hydroxy-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one
CID 22861883
1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one
CID 22861884
tert-butyl N-[(3R)-1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate;N-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]acetamide
CID 53960012
2-[1-[Carboxy-(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-methyl-2,6-dioxopurin-7-yl]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)acetic acid
CID 54293463
1-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one
CID 54311160

Frequently Asked Questions

What is the IUPAC name of sodium;2-benzhydryloxyethanol;1-(2-benzhydryloxyethyl)-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethylpurine-2,6-dione);methane;2-methylpropan-2-ol;[phenyl(propoxy)methyl]benzene;hydroxide?
The IUPAC name of sodium;2-benzhydryloxyethanol;1-(2-benzhydryloxyethyl)-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethylpurine-2,6-dione);methane;2-methylpropan-2-ol;[phenyl(propoxy)methyl]benzene;hydroxide (CID 158290569) is sodium;2-benzhydryloxyethanol;1-(2-benzhydryloxyethyl)-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethylpurine-2,6-dione);methane;2-methylpropan-2-ol;[phenyl(propoxy)methyl]benzene;hydroxide.
What is the SMILES notation for sodium;2-benzhydryloxyethanol;1-(2-benzhydryloxyethyl)-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethylpurine-2,6-dione);methane;2-methylpropan-2-ol;[phenyl(propoxy)methyl]benzene;hydroxide?
The canonical SMILES for sodium;2-benzhydryloxyethanol;1-(2-benzhydryloxyethyl)-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethylpurine-2,6-dione);methane;2-methylpropan-2-ol;[phenyl(propoxy)methyl]benzene;hydroxide is C.C.CC(C)(C)O.CCCOC(c1ccccc1)c1ccccc1.Cn1cnc2c1c(=O)[nH]c(=O)n2C.Cn1cnc2c1c(=O)[nH]c(=O)n2C.Cn1cnc2c1c(=O)n(CCOC(c1ccccc1)c1ccccc1)c(=O)n2C.OCCOC(c1ccccc1)c1ccccc1.[Na+].[OH-].
What is the InChIKey of sodium;2-benzhydryloxyethanol;1-(2-benzhydryloxyethyl)-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethylpurine-2,6-dione);methane;2-methylpropan-2-ol;[phenyl(propoxy)methyl]benzene;hydroxide?
The InChIKey is GLHLIILETIMCJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22N4O3.C16H18O.C15H16O2.2C7H8N4O2.C4H10O.2CH4.Na.H2O/c1-24-15-23-20-18(24)21(27)26(22(28)25(20)2)13-14-29-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-2-13-17-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;2*1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-4(2,3)5;;;;/h3-12,15,19H,13-14H2,1-2H3;3-12,16H,2,13H2,1H3;1-10,15-16H,11-12H2;2*3H,1-2H3,(H,9,12,13);5H,1-3H3;2*1H4;;1H2/q;;;;;;;;+1;/p-1.
What are the key properties of sodium;2-benzhydryloxyethanol;1-(2-benzhydryloxyethyl)-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethylpurine-2,6-dione);methane;2-methylpropan-2-ol;[phenyl(propoxy)methyl]benzene;hydroxide?
sodium;2-benzhydryloxyethanol;1-(2-benzhydryloxyethyl)-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethylpurine-2,6-dione);methane;2-methylpropan-2-ol;[phenyl(propoxy)methyl]benzene;hydroxide has a molecular weight of 1351.59 g/mol, XLogP of 6.02, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-benzhydryloxyethanol;1-(2-benzhydryloxyethyl)-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethylpurine-2,6-dione);methane;2-methylpropan-2-ol;[phenyl(propoxy)methyl]benzene;hydroxide is sourced from PubChem (CID 158290569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).