6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[9-[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-carboxyphenyl]-6-[3-carboxypropyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium;4-amino-N-pyridin-2-ylbenzenesulfonamide;6-amino-N-[4-(pyridin-2-ylsulfamoyl)phenyl]hexanamide;[9-(2,5-dicarboxyphenyl)-6-[(4-methoxy-4-oxobutyl)-methylamino]xanthen-3-ylidene]-dimethylazanium

C111H115N23O20S2+2 — CID 159993687

IUPAC6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[9-[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-carboxyphenyl]-6-[3-carboxypropyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium;4-amino-N-pyridin-2-ylbenzenesulfonamide;6-amino-N-[4-(pyridin-2-ylsulfamoyl)phenyl]hexanamide;[9-(2,5-dicarboxyphenyl)-6-[(4-methoxy-4-oxobutyl)-methylamino]xanthen-3-ylidene]-dimethylazanium
SMILESCN(CCCC(=O)O)c1ccc2c(-c3cc(C(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.COC(=O)CCCN(C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.NCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C41H38N8O7.C29H28N2O7.C17H22N4O3S.C13H14N6O.C11H11N3O2S/c1-48(2)26-11-14-29-32(18-26)56-33-19-27(49(3)16-4-5-34(50)51)12-15-30(33)35(29)31-17-25(10-13-28(31)40(53)54)38(52)43-20-23-6-8-24(9-7-23)21-55-39-36-37(45-22-44-36)46-41(42)47-39;1-30(2)18-8-11-21-24(15-18)38-25-16-19(31(3)13-5-6-26(32)37-4)9-12-22(25)27(21)23-14-17(28(33)34)7-10-20(23)29(35)36;18-12-4-1-2-7-17(22)20-14-8-10-15(11-9-14)25(23,24)21-16-6-3-5-13-19-16;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h6-15,17-19,22H,4-5,16,20-21H2,1-3H3,(H5-,42,43,44,45,46,47,50,51,52,53,54);7-12,14-16H,5-6,13H2,1-4H3,(H-,33,34,35,36);3,5-6,8-11,13H,1-2,4,7,12,18H2,(H,19,21)(H,20,22);1-4,7H,5-6,14H2,(H3,15,16,17,18,19);1-8H,12H2,(H,13,14)/p+2
InChIKeyOHGUAGUAKVBWLE-UHFFFAOYSA-P
MW2155.42 g/mol
LogP13.79
Rot. Bonds37

About 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[9-[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-carboxyphenyl]-6-[3-carboxypropyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium;4-amino-N-pyridin-2-ylbenzenesulfonamide;6-amino-N-[4-(pyridin-2-ylsulfamoyl)phenyl]hexanamide;[9-(2,5-dicarboxyphenyl)-6-[(4-methoxy-4-oxobutyl)-methylamino]xanthen-3-ylidene]-dimethylazanium

6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[9-[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-carboxyphenyl]-6-[3-carboxypropyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium;4-amino-N-pyridin-2-ylbenzenesulfonamide;6-amino-N-[4-(pyridin-2-ylsulfamoyl)phenyl]hexanamide;[9-(2,5-dicarboxyphenyl)-6-[(4-methoxy-4-oxobutyl)-methylamino]xanthen-3-ylidene]-dimethylazanium (PubChem CID 159993687) has the molecular formula C111H115N23O20S2+2 and a molecular weight of 2155.42 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[9-[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-carboxyphenyl]-6-[3-carboxypropyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium;4-amino-N-pyridin-2-ylbenzenesulfonamide;6-amino-N-[4-(pyridin-2-ylsulfamoyl)phenyl]hexanamide;[9-(2,5-dicarboxyphenyl)-6-[(4-methoxy-4-oxobutyl)-methylamino]xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[9-[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-carboxyphenyl]-6-[3-carboxypropyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium;4-amino-N-pyridin-2-ylbenzenesulfonamide;6-amino-N-[4-(pyridin-2-ylsulfamoyl)phenyl]hexanamide;[9-(2,5-dicarboxyphenyl)-6-[(4-methoxy-4-oxobutyl)-methylamino]xanthen-3-ylidene]-dimethylazanium
PubChem CID159993687
Molecular FormulaC111H115N23O20S2+2
Molecular Weight2155.42 g/mol
Exact Mass2153.81
IUPAC Name6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[9-[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-carboxyphenyl]-6-[3-carboxypropyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium;4-amino-N-pyridin-2-ylbenzenesulfonamide;6-amino-N-[4-(pyridin-2-ylsulfamoyl)phenyl]hexanamide;[9-(2,5-dicarboxyphenyl)-6-[(4-methoxy-4-oxobutyl)-methylamino]xanthen-3-ylidene]-dimethylazanium
SMILESCN(CCCC(=O)O)c1ccc2c(-c3cc(C(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.COC(=O)CCCN(C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.NCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C41H38N8O7.C29H28N2O7.C17H22N4O3S.C13H14N6O.C11H11N3O2S/c1-48(2)26-11-14-29-32(18-26)56-33-19-27(49(3)16-4-5-34(50)51)12-15-30(33)35(29)31-17-25(10-13-28(31)40(53)54)38(52)43-20-23-6-8-24(9-7-23)21-55-39-36-37(45-22-44-36)46-41(42)47-39;1-30(2)18-8-11-21-24(15-18)38-25-16-19(31(3)13-5-6-26(32)37-4)9-12-22(25)27(21)23-14-17(28(33)34)7-10-20(23)29(35)36;18-12-4-1-2-7-17(22)20-14-8-10-15(11-9-14)25(23,24)21-16-6-3-5-13-19-16;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h6-15,17-19,22H,4-5,16,20-21H2,1-3H3,(H5-,42,43,44,45,46,47,50,51,52,53,54);7-12,14-16H,5-6,13H2,1-4H3,(H-,33,34,35,36);3,5-6,8-11,13H,1-2,4,7,12,18H2,(H,19,21)(H,20,22);1-4,7H,5-6,14H2,(H3,15,16,17,18,19);1-8H,12H2,(H,13,14)/p+2
InChIKeyOHGUAGUAKVBWLE-UHFFFAOYSA-P
XLogP13.79
TPSA648.08 Ų
H-Bond Donors15
H-Bond Acceptors31
Rotatable Bonds37
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002155.42
LogP ≤ 513.79
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[9-[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-carboxyphenyl]-6-[3-carboxypropyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium;4-amino-N-pyridin-2-ylbenzenesulfonamide;6-amino-N-[4-(pyridin-2-ylsulfamoyl)phenyl]hexanamide;[9-(2,5-dicarboxyphenyl)-6-[(4-methoxy-4-oxobutyl)-methylamino]xanthen-3-ylidene]-dimethylazanium with MolForge

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Related Compounds

MaP555-SNAP
CID 139208876
N-(4-(((2-amino-9H-purin-6-yl)oxy)methyl)benzyl)-3',6'-bis(dimethylamino)-3-oxo-2-sulfamoylspiro[isoindoline-1,9'-xanthene]-6-carboxamide
CID 139208893
N-(4-(((2-amino-9H-purin-6-yl)oxy)methyl)benzyl)-3',6'-bis(dimethylamino)-2-(methylsulfonyl)-3-oxospiro[isoindoline-1,9'-xanthene]-6-carboxamide
CID 139208894
CID 161172658
CID 161172658
N-[[6-amino-7-[(4-hydroxy-4-methylcyclohexyl)methylamino]-1H-benzimidazol-4-yl]sulfonyl]-4-[4-[(2R)-4-[(3,4-difluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide
CID 169814677
BG-Tmr-CH2SA
CID 73674019
BG-Cy3-MTX
CID 73674029
5-((4-(((2-amino-7H-purin-6-yl)oxy)methyl)benzyl)carbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate
CID 156024478
[9-[2-Carboxy-4-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 10463953
[9-[2-[4-[2-[2-[2-amino-6-[[4-[[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]phenyl]methoxy]purin-9-yl]oxyethoxy]ethylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-(N-methyl-4-sulfoanilino)xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium
CID 16153453
[9-[5-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58107564
[9-[4-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58107595

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[9-[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-carboxyphenyl]-6-[3-carboxypropyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium;4-amino-N-pyridin-2-ylbenzenesulfonamide;6-amino-N-[4-(pyridin-2-ylsulfamoyl)phenyl]hexanamide;[9-(2,5-dicarboxyphenyl)-6-[(4-methoxy-4-oxobutyl)-methylamino]xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[9-[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-carboxyphenyl]-6-[3-carboxypropyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium;4-amino-N-pyridin-2-ylbenzenesulfonamide;6-amino-N-[4-(pyridin-2-ylsulfamoyl)phenyl]hexanamide;[9-(2,5-dicarboxyphenyl)-6-[(4-methoxy-4-oxobutyl)-methylamino]xanthen-3-ylidene]-dimethylazanium (CID 159993687) is 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[9-[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-carboxyphenyl]-6-[3-carboxypropyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium;4-amino-N-pyridin-2-ylbenzenesulfonamide;6-amino-N-[4-(pyridin-2-ylsulfamoyl)phenyl]hexanamide;[9-(2,5-dicarboxyphenyl)-6-[(4-methoxy-4-oxobutyl)-methylamino]xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[9-[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-carboxyphenyl]-6-[3-carboxypropyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium;4-amino-N-pyridin-2-ylbenzenesulfonamide;6-amino-N-[4-(pyridin-2-ylsulfamoyl)phenyl]hexanamide;[9-(2,5-dicarboxyphenyl)-6-[(4-methoxy-4-oxobutyl)-methylamino]xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[9-[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-carboxyphenyl]-6-[3-carboxypropyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium;4-amino-N-pyridin-2-ylbenzenesulfonamide;6-amino-N-[4-(pyridin-2-ylsulfamoyl)phenyl]hexanamide;[9-(2,5-dicarboxyphenyl)-6-[(4-methoxy-4-oxobutyl)-methylamino]xanthen-3-ylidene]-dimethylazanium is CN(CCCC(=O)O)c1ccc2c(-c3cc(C(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.COC(=O)CCCN(C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.NCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1.NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1.Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1.
What is the InChIKey of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[9-[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-carboxyphenyl]-6-[3-carboxypropyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium;4-amino-N-pyridin-2-ylbenzenesulfonamide;6-amino-N-[4-(pyridin-2-ylsulfamoyl)phenyl]hexanamide;[9-(2,5-dicarboxyphenyl)-6-[(4-methoxy-4-oxobutyl)-methylamino]xanthen-3-ylidene]-dimethylazanium?
The InChIKey is OHGUAGUAKVBWLE-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H38N8O7.C29H28N2O7.C17H22N4O3S.C13H14N6O.C11H11N3O2S/c1-48(2)26-11-14-29-32(18-26)56-33-19-27(49(3)16-4-5-34(50)51)12-15-30(33)35(29)31-17-25(10-13-28(31)40(53)54)38(52)43-20-23-6-8-24(9-7-23)21-55-39-36-37(45-22-44-36)46-41(42)47-39;1-30(2)18-8-11-21-24(15-18)38-25-16-19(31(3)13-5-6-26(32)37-4)9-12-22(25)27(21)23-14-17(28(33)34)7-10-20(23)29(35)36;18-12-4-1-2-7-17(22)20-14-8-10-15(11-9-14)25(23,24)21-16-6-3-5-13-19-16;14-5-8-1-3-9(4-2-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12;12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h6-15,17-19,22H,4-5,16,20-21H2,1-3H3,(H5-,42,43,44,45,46,47,50,51,52,53,54);7-12,14-16H,5-6,13H2,1-4H3,(H-,33,34,35,36);3,5-6,8-11,13H,1-2,4,7,12,18H2,(H,19,21)(H,20,22);1-4,7H,5-6,14H2,(H3,15,16,17,18,19);1-8H,12H2,(H,13,14)/p+2.
What are the key properties of 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[9-[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-carboxyphenyl]-6-[3-carboxypropyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium;4-amino-N-pyridin-2-ylbenzenesulfonamide;6-amino-N-[4-(pyridin-2-ylsulfamoyl)phenyl]hexanamide;[9-(2,5-dicarboxyphenyl)-6-[(4-methoxy-4-oxobutyl)-methylamino]xanthen-3-ylidene]-dimethylazanium?
6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[9-[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-carboxyphenyl]-6-[3-carboxypropyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium;4-amino-N-pyridin-2-ylbenzenesulfonamide;6-amino-N-[4-(pyridin-2-ylsulfamoyl)phenyl]hexanamide;[9-(2,5-dicarboxyphenyl)-6-[(4-methoxy-4-oxobutyl)-methylamino]xanthen-3-ylidene]-dimethylazanium has a molecular weight of 2155.42 g/mol, XLogP of 13.79, 37 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;[9-[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-carboxyphenyl]-6-[3-carboxypropyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium;4-amino-N-pyridin-2-ylbenzenesulfonamide;6-amino-N-[4-(pyridin-2-ylsulfamoyl)phenyl]hexanamide;[9-(2,5-dicarboxyphenyl)-6-[(4-methoxy-4-oxobutyl)-methylamino]xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 159993687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).