6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;N-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]-2-aminooxyacetamide;tert-butyl N-[[4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-8-bromo-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate;2,6-dichloro-7H-purine;(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetate

C145H184Br2Cl4N44O26 — CID 165015624

IUPAC6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;N-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]-2-aminooxyacetamide;tert-butyl N-[[4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-8-bromo-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate;2,6-dichloro-7H-purine;(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetate
SMILESCC(C)(C)OC(=O)NCc1ccc(CO)cc1.CC(C)(C)OC(=O)NCc1ccc(Cn2c(Br)nc3c(N)nc(Cl)nc32)cc1.CC(C)(C)OC(=O)NCc1ccc(Cn2cnc3c(N)nc(Cl)nc32)cc1.CC(C)(C)OC(=O)NOCC(=O)ON1C(=O)CCC1=O.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN)cc3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=O)CON)cc3)c2n1.CCCCOc1nc(N)c2nc(Br)n(Cc3ccc(CNC(=O)OC(C)(C)C)cc3)c2n1.CCCCOc1nc(N)c2ncn(Cc3ccc(CNC(=O)OC(C)(C)C)cc3)c2n1.Clc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C22H29BrN6O3.C22H30N6O3.C19H25N7O4.C18H20BrClN6O2.C18H21ClN6O2.C17H22N6O2.C13H19NO3.C11H16N2O7.C5H2Cl2N4/c1-5-6-11-31-20-27-17(24)16-18(28-20)29(19(23)26-16)13-15-9-7-14(8-10-15)12-25-21(30)32-22(2,3)4;1-5-6-11-30-20-26-18(23)17-19(27-20)28(14-25-17)13-16-9-7-15(8-10-16)12-24-21(29)31-22(2,3)4;1-2-3-8-29-18-24-16(20)15-17(25-18)26(19(28)23-15)10-13-6-4-12(5-7-13)9-22-14(27)11-30-21;1-18(2,3)28-17(27)22-8-10-4-6-11(7-5-10)9-26-14-12(23-15(26)19)13(21)24-16(20)25-14;1-18(2,3)27-17(26)21-8-11-4-6-12(7-5-11)9-25-10-22-13-14(20)23-16(19)24-15(13)25;1-2-3-8-25-16-21-14(19)13-15(22-16)23(17(24)20-13)10-12-6-4-11(9-18)5-7-12;1-13(2,3)17-12(16)14-8-10-4-6-11(9-15)7-5-10;1-11(2,3)19-10(17)12-18-6-9(16)20-13-7(14)4-5-8(13)15;6-3-2-4(9-1-8-2)11-5(7)10-3/h7-10H,5-6,11-13H2,1-4H3,(H,25,30)(H2,24,27,28);7-10,14H,5-6,11-13H2,1-4H3,(H,24,29)(H2,23,26,27);4-7H,2-3,8-11,21H2,1H3,(H,22,27)(H,23,28)(H2,20,24,25);4-7H,8-9H2,1-3H3,(H,22,27)(H2,21,24,25);4-7,10H,8-9H2,1-3H3,(H,21,26)(H2,20,23,24);4-7H,2-3,8-10,18H2,1H3,(H,20,24)(H2,19,21,22);4-7,15H,8-9H2,1-3H3,(H,14,16);4-6H2,1-3H3,(H,12,17);1H,(H,8,9,10,11)
InChIKeyKJIXMLZYONCJFW-UHFFFAOYSA-N
MW3260.97 g/mol
LogP20.85
Rot. Bonds48

About 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;N-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]-2-aminooxyacetamide;tert-butyl N-[[4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-8-bromo-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate;2,6-dichloro-7H-purine;(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetate

6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;N-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]-2-aminooxyacetamide;tert-butyl N-[[4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-8-bromo-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate;2,6-dichloro-7H-purine;(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetate (PubChem CID 165015624) has the molecular formula C145H184Br2Cl4N44O26 and a molecular weight of 3260.97 g/mol. Its IUPAC name is 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;N-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]-2-aminooxyacetamide;tert-butyl N-[[4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-8-bromo-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate;2,6-dichloro-7H-purine;(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetate.

Molecular Properties

Compound Name6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;N-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]-2-aminooxyacetamide;tert-butyl N-[[4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-8-bromo-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate;2,6-dichloro-7H-purine;(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetate
PubChem CID165015624
Molecular FormulaC145H184Br2Cl4N44O26
Molecular Weight3260.97 g/mol
Exact Mass3255.15
IUPAC Name6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;N-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]-2-aminooxyacetamide;tert-butyl N-[[4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-8-bromo-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate;2,6-dichloro-7H-purine;(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetate
SMILESCC(C)(C)OC(=O)NCc1ccc(CO)cc1.CC(C)(C)OC(=O)NCc1ccc(Cn2c(Br)nc3c(N)nc(Cl)nc32)cc1.CC(C)(C)OC(=O)NCc1ccc(Cn2cnc3c(N)nc(Cl)nc32)cc1.CC(C)(C)OC(=O)NOCC(=O)ON1C(=O)CCC1=O.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN)cc3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=O)CON)cc3)c2n1.CCCCOc1nc(N)c2nc(Br)n(Cc3ccc(CNC(=O)OC(C)(C)C)cc3)c2n1.CCCCOc1nc(N)c2ncn(Cc3ccc(CNC(=O)OC(C)(C)C)cc3)c2n1.Clc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C22H29BrN6O3.C22H30N6O3.C19H25N7O4.C18H20BrClN6O2.C18H21ClN6O2.C17H22N6O2.C13H19NO3.C11H16N2O7.C5H2Cl2N4/c1-5-6-11-31-20-27-17(24)16-18(28-20)29(19(23)26-16)13-15-9-7-14(8-10-15)12-25-21(30)32-22(2,3)4;1-5-6-11-30-20-26-18(23)17-19(27-20)28(14-25-17)13-16-9-7-15(8-10-16)12-24-21(29)31-22(2,3)4;1-2-3-8-29-18-24-16(20)15-17(25-18)26(19(28)23-15)10-13-6-4-12(5-7-13)9-22-14(27)11-30-21;1-18(2,3)28-17(27)22-8-10-4-6-11(7-5-10)9-26-14-12(23-15(26)19)13(21)24-16(20)25-14;1-18(2,3)27-17(26)21-8-11-4-6-12(7-5-11)9-25-10-22-13-14(20)23-16(19)24-15(13)25;1-2-3-8-25-16-21-14(19)13-15(22-16)23(17(24)20-13)10-12-6-4-11(9-18)5-7-12;1-13(2,3)17-12(16)14-8-10-4-6-11(9-15)7-5-10;1-11(2,3)19-10(17)12-18-6-9(16)20-13-7(14)4-5-8(13)15;6-3-2-4(9-1-8-2)11-5(7)10-3/h7-10H,5-6,11-13H2,1-4H3,(H,25,30)(H2,24,27,28);7-10,14H,5-6,11-13H2,1-4H3,(H,24,29)(H2,23,26,27);4-7H,2-3,8-11,21H2,1H3,(H,22,27)(H,23,28)(H2,20,24,25);4-7H,8-9H2,1-3H3,(H,22,27)(H2,21,24,25);4-7,10H,8-9H2,1-3H3,(H,21,26)(H2,20,23,24);4-7H,2-3,8-10,18H2,1H3,(H,20,24)(H2,19,21,22);4-7,15H,8-9H2,1-3H3,(H,14,16);4-6H2,1-3H3,(H,12,17);1H,(H,8,9,10,11)
InChIKeyKJIXMLZYONCJFW-UHFFFAOYSA-N
XLogP20.85
TPSA962.53 Ų
H-Bond Donors19
H-Bond Acceptors59
Rotatable Bonds48
Heavy Atoms221
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003260.97
LogP ≤ 520.85
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1059

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;N-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]-2-aminooxyacetamide;tert-butyl N-[[4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-8-bromo-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate;2,6-dichloro-7H-purine;(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetate with MolForge

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Related Compounds

[4-[(6-amino-8-bromo-2-butylpurin-9-yl)methyl]phenyl]methyl acetate;[4-[(6-amino-2-butylpurin-9-yl)methyl]phenyl]methyl acetate;[4-[(2-amino-6-chloropurin-9-yl)methyl]phenyl]methanol;[4-[(6-amino-2-iodopurin-9-yl)methyl]phenyl]methanol;[4-[(6-amino-2-iodopurin-9-yl)methyl]phenyl]methyl acetate;[4-[(6-chloro-2-iodopurin-9-yl)methyl]phenyl]methanol;6-chloro-7H-purin-2-amine
CID 157665234
4-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;4-[[6-chloro-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile
CID 158388727
4-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile
CID 159701438
4-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[4-amino-2-(2-methoxyethoxy)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]benzoic acid;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile
CID 160482788
[4-[(6-amino-8-bromo-2-butylpurin-9-yl)methyl]phenyl]methyl acetate;[4-[(6-amino-2-butyl-8-methoxypurin-9-yl)methyl]phenyl]methanol;[4-[(6-amino-2-butylpurin-9-yl)methyl]phenyl]methyl acetate;[4-[(2-amino-6-chloropurin-9-yl)methyl]phenyl]methanol;[4-[(6-amino-2-iodopurin-9-yl)methyl]phenyl]methanol;[4-[(6-amino-2-iodopurin-9-yl)methyl]phenyl]methyl acetate;[4-[(6-chloro-2-iodopurin-9-yl)methyl]phenyl]methanol;6-chloro-7H-purin-2-amine
CID 160598913
[4-[[6-amino-8-bromo-2-(pyridin-4-ylmethylamino)purin-9-yl]methyl]phenyl]methanol;4-amino-7-[[4-(chloromethyl)phenyl]methyl]-2-(pyridin-4-ylmethylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one;[4-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]methanol;4-amino-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(pyridin-4-ylmethylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one;[4-[[6-amino-8-methoxy-2-(pyridin-4-ylmethylamino)purin-9-yl]methyl]phenyl]methanol;[4-[[6-amino-2-(pyridin-4-ylmethylamino)purin-9-yl]methyl]phenyl]methanol;2,6-dichloro-7H-purine
CID 161076891
sodium;4-amino-2-butoxy-7-[[4-(chloromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]methanol;8-bromo-2-butoxy-7H-purin-6-amine;butan-1-olate;2-butoxy-8-methoxy-7H-purin-6-amine;2-butoxy-9-(oxan-2-yl)purin-6-amine
CID 165027324

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;N-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]-2-aminooxyacetamide;tert-butyl N-[[4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-8-bromo-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate;2,6-dichloro-7H-purine;(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetate?
The IUPAC name of 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;N-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]-2-aminooxyacetamide;tert-butyl N-[[4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-8-bromo-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate;2,6-dichloro-7H-purine;(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetate (CID 165015624) is 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;N-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]-2-aminooxyacetamide;tert-butyl N-[[4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-8-bromo-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate;2,6-dichloro-7H-purine;(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetate.
What is the SMILES notation for 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;N-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]-2-aminooxyacetamide;tert-butyl N-[[4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-8-bromo-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate;2,6-dichloro-7H-purine;(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetate?
The canonical SMILES for 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;N-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]-2-aminooxyacetamide;tert-butyl N-[[4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-8-bromo-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate;2,6-dichloro-7H-purine;(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetate is CC(C)(C)OC(=O)NCc1ccc(CO)cc1.CC(C)(C)OC(=O)NCc1ccc(Cn2c(Br)nc3c(N)nc(Cl)nc32)cc1.CC(C)(C)OC(=O)NCc1ccc(Cn2cnc3c(N)nc(Cl)nc32)cc1.CC(C)(C)OC(=O)NOCC(=O)ON1C(=O)CCC1=O.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN)cc3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=O)CON)cc3)c2n1.CCCCOc1nc(N)c2nc(Br)n(Cc3ccc(CNC(=O)OC(C)(C)C)cc3)c2n1.CCCCOc1nc(N)c2ncn(Cc3ccc(CNC(=O)OC(C)(C)C)cc3)c2n1.Clc1nc(Cl)c2[nH]cnc2n1.
What is the InChIKey of 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;N-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]-2-aminooxyacetamide;tert-butyl N-[[4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-8-bromo-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate;2,6-dichloro-7H-purine;(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetate?
The InChIKey is KJIXMLZYONCJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN6O3.C22H30N6O3.C19H25N7O4.C18H20BrClN6O2.C18H21ClN6O2.C17H22N6O2.C13H19NO3.C11H16N2O7.C5H2Cl2N4/c1-5-6-11-31-20-27-17(24)16-18(28-20)29(19(23)26-16)13-15-9-7-14(8-10-15)12-25-21(30)32-22(2,3)4;1-5-6-11-30-20-26-18(23)17-19(27-20)28(14-25-17)13-16-9-7-15(8-10-16)12-24-21(29)31-22(2,3)4;1-2-3-8-29-18-24-16(20)15-17(25-18)26(19(28)23-15)10-13-6-4-12(5-7-13)9-22-14(27)11-30-21;1-18(2,3)28-17(27)22-8-10-4-6-11(7-5-10)9-26-14-12(23-15(26)19)13(21)24-16(20)25-14;1-18(2,3)27-17(26)21-8-11-4-6-12(7-5-11)9-25-10-22-13-14(20)23-16(19)24-15(13)25;1-2-3-8-25-16-21-14(19)13-15(22-16)23(17(24)20-13)10-12-6-4-11(9-18)5-7-12;1-13(2,3)17-12(16)14-8-10-4-6-11(9-15)7-5-10;1-11(2,3)19-10(17)12-18-6-9(16)20-13-7(14)4-5-8(13)15;6-3-2-4(9-1-8-2)11-5(7)10-3/h7-10H,5-6,11-13H2,1-4H3,(H,25,30)(H2,24,27,28);7-10,14H,5-6,11-13H2,1-4H3,(H,24,29)(H2,23,26,27);4-7H,2-3,8-11,21H2,1H3,(H,22,27)(H,23,28)(H2,20,24,25);4-7H,8-9H2,1-3H3,(H,22,27)(H2,21,24,25);4-7,10H,8-9H2,1-3H3,(H,21,26)(H2,20,23,24);4-7H,2-3,8-10,18H2,1H3,(H,20,24)(H2,19,21,22);4-7,15H,8-9H2,1-3H3,(H,14,16);4-6H2,1-3H3,(H,12,17);1H,(H,8,9,10,11).
What are the key properties of 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;N-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]-2-aminooxyacetamide;tert-butyl N-[[4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-8-bromo-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate;2,6-dichloro-7H-purine;(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetate?
6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;N-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]-2-aminooxyacetamide;tert-butyl N-[[4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-8-bromo-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate;2,6-dichloro-7H-purine;(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetate has a molecular weight of 3260.97 g/mol, XLogP of 20.85, 48 rotatable bonds, 19 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;N-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]-2-aminooxyacetamide;tert-butyl N-[[4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-8-bromo-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]methyl]carbamate;tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate;2,6-dichloro-7H-purine;(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetate is sourced from PubChem (CID 165015624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).