sodium;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzonitrile;hydroxide

C36H44N13NaO7 — CID 159190557

IUPACsodium;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzonitrile;hydroxide
SMILESCOc1nc2c(N)nc(OCCN(C)C)nc2n1Cc1ccc(C#N)cc1.COc1nc2c(N)nc(OCCN(C)C)nc2n1Cc1ccc(C(=O)O)cc1.[Na+].[OH-]
InChIInChI=1S/C18H21N7O2.C18H22N6O4.Na.H2O/c1-24(2)8-9-27-17-22-15(20)14-16(23-17)25(18(21-14)26-3)11-13-6-4-12(10-19)5-7-13;1-23(2)8-9-28-17-21-14(19)13-15(22-17)24(18(20-13)27-3)10-11-4-6-12(7-5-11)16(25)26;;/h4-7H,8-9,11H2,1-3H3,(H2,20,22,23);4-7H,8-10H2,1-3H3,(H,25,26)(H2,19,21,22);;1H2/q;;+1;/p-1
InChIKeyKOALBWMGLFHMOB-UHFFFAOYSA-M
MW793.82 g/mol
LogP-0.79
Rot. Bonds15

About sodium;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzonitrile;hydroxide

sodium;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzonitrile;hydroxide (PubChem CID 159190557) has the molecular formula C36H44N13NaO7 and a molecular weight of 793.82 g/mol. Its IUPAC name is sodium;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzonitrile;hydroxide.

Molecular Properties

Compound Namesodium;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzonitrile;hydroxide
PubChem CID159190557
Molecular FormulaC36H44N13NaO7
Molecular Weight793.82 g/mol
Exact Mass793.34
IUPAC Namesodium;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzonitrile;hydroxide
SMILESCOc1nc2c(N)nc(OCCN(C)C)nc2n1Cc1ccc(C#N)cc1.COc1nc2c(N)nc(OCCN(C)C)nc2n1Cc1ccc(C(=O)O)cc1.[Na+].[OH-]
InChIInChI=1S/C18H21N7O2.C18H22N6O4.Na.H2O/c1-24(2)8-9-27-17-22-15(20)14-16(23-17)25(18(21-14)26-3)11-13-6-4-12(10-19)5-7-13;1-23(2)8-9-28-17-21-14(19)13-15(22-17)24(18(20-13)27-3)10-11-4-6-12(7-5-11)16(25)26;;/h4-7H,8-9,11H2,1-3H3,(H2,20,22,23);4-7H,8-10H2,1-3H3,(H,25,26)(H2,19,21,22);;1H2/q;;+1;/p-1
InChIKeyKOALBWMGLFHMOB-UHFFFAOYSA-M
XLogP-0.79
TPSA273.73 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.82
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze sodium;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzonitrile;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzonitrile;hydroxide?
The IUPAC name of sodium;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzonitrile;hydroxide (CID 159190557) is sodium;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzonitrile;hydroxide.
What is the SMILES notation for sodium;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzonitrile;hydroxide?
The canonical SMILES for sodium;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzonitrile;hydroxide is COc1nc2c(N)nc(OCCN(C)C)nc2n1Cc1ccc(C#N)cc1.COc1nc2c(N)nc(OCCN(C)C)nc2n1Cc1ccc(C(=O)O)cc1.[Na+].[OH-].
What is the InChIKey of sodium;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzonitrile;hydroxide?
The InChIKey is KOALBWMGLFHMOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N7O2.C18H22N6O4.Na.H2O/c1-24(2)8-9-27-17-22-15(20)14-16(23-17)25(18(21-14)26-3)11-13-6-4-12(10-19)5-7-13;1-23(2)8-9-28-17-21-14(19)13-15(22-17)24(18(20-13)27-3)10-11-4-6-12(7-5-11)16(25)26;;/h4-7H,8-9,11H2,1-3H3,(H2,20,22,23);4-7H,8-10H2,1-3H3,(H,25,26)(H2,19,21,22);;1H2/q;;+1;/p-1.
What are the key properties of sodium;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzonitrile;hydroxide?
sodium;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzonitrile;hydroxide has a molecular weight of 793.82 g/mol, XLogP of -0.79, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzonitrile;hydroxide is sourced from PubChem (CID 159190557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).