4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-oxo-7H-purin-9-yl]methyl]benzoic acid;hydrochloride

C35H43ClN12O8 — CID 161297911

IUPAC4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-oxo-7H-purin-9-yl]methyl]benzoic acid;hydrochloride
SMILESCN(C)CCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1.COc1nc2c(N)nc(OCCN(C)C)nc2n1Cc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C18H22N6O4.C17H20N6O4.ClH/c1-23(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;1-22(2)7-8-27-16-20-13(18)12-14(21-16)23(17(26)19-12)9-10-3-5-11(6-4-10)15(24)25;/h4-7H,8-10H2,1-3H3,(H,25,26)(H2,19,21,22);3-6H,7-9H2,1-2H3,(H,19,26)(H,24,25)(H2,18,20,21);1H
InChIKeyVCMIIAKWSPXYEY-UHFFFAOYSA-N
MW795.26 g/mol
LogP1.91
Rot. Bonds15

About 4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-oxo-7H-purin-9-yl]methyl]benzoic acid;hydrochloride

4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-oxo-7H-purin-9-yl]methyl]benzoic acid;hydrochloride (PubChem CID 161297911) has the molecular formula C35H43ClN12O8 and a molecular weight of 795.26 g/mol. Its IUPAC name is 4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-oxo-7H-purin-9-yl]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-oxo-7H-purin-9-yl]methyl]benzoic acid;hydrochloride
PubChem CID161297911
Molecular FormulaC35H43ClN12O8
Molecular Weight795.26 g/mol
Exact Mass794.30
IUPAC Name4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-oxo-7H-purin-9-yl]methyl]benzoic acid;hydrochloride
SMILESCN(C)CCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1.COc1nc2c(N)nc(OCCN(C)C)nc2n1Cc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C18H22N6O4.C17H20N6O4.ClH/c1-23(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;1-22(2)7-8-27-16-20-13(18)12-14(21-16)23(17(26)19-12)9-10-3-5-11(6-4-10)15(24)25;/h4-7H,8-10H2,1-3H3,(H,25,26)(H2,19,21,22);3-6H,7-9H2,1-2H3,(H,19,26)(H,24,25)(H2,18,20,21);1H
InChIKeyVCMIIAKWSPXYEY-UHFFFAOYSA-N
XLogP1.91
TPSA267.98 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.26
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-oxo-7H-purin-9-yl]methyl]benzoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-oxo-7H-purin-9-yl]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-oxo-7H-purin-9-yl]methyl]benzoic acid;hydrochloride (CID 161297911) is 4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-oxo-7H-purin-9-yl]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-oxo-7H-purin-9-yl]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-oxo-7H-purin-9-yl]methyl]benzoic acid;hydrochloride is CN(C)CCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1.COc1nc2c(N)nc(OCCN(C)C)nc2n1Cc1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-oxo-7H-purin-9-yl]methyl]benzoic acid;hydrochloride?
The InChIKey is VCMIIAKWSPXYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4.C17H20N6O4.ClH/c1-23(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;1-22(2)7-8-27-16-20-13(18)12-14(21-16)23(17(26)19-12)9-10-3-5-11(6-4-10)15(24)25;/h4-7H,8-10H2,1-3H3,(H,25,26)(H2,19,21,22);3-6H,7-9H2,1-2H3,(H,19,26)(H,24,25)(H2,18,20,21);1H.
What are the key properties of 4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-oxo-7H-purin-9-yl]methyl]benzoic acid;hydrochloride?
4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-oxo-7H-purin-9-yl]methyl]benzoic acid;hydrochloride has a molecular weight of 795.26 g/mol, XLogP of 1.91, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-oxo-7H-purin-9-yl]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 161297911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).