4-(6-amino-2-chloropurin-9-yl)butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,4-dimethoxyphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

C120H145Cl6F3N36O20 — CID 163943825

IUPAC4-(6-amino-2-chloropurin-9-yl)butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,4-dimethoxyphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)CCOc1cccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)c1.CC(C)COc1ccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)cc1.CC(C)COc1cccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)c1.COc1ccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)cc1OC.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(c1)OCCO2.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H29ClN6O3.2C21H27ClN6O3.C19H21ClN6O4.C19H23ClN6O4.C18H18ClF3N6O3/c1-15(2)8-11-31-17-7-5-6-16(12-17)13-25-22(30)32-10-4-3-9-29-14-26-18-19(24)27-21(23)28-20(18)29;1-14(2)12-31-16-7-5-15(6-8-16)11-24-21(29)30-10-4-3-9-28-13-25-17-18(23)26-20(22)27-19(17)28;1-14(2)12-31-16-7-5-6-15(10-16)11-24-21(29)30-9-4-3-8-28-13-25-17-18(23)26-20(22)27-19(17)28;20-18-24-16(21)15-17(25-18)26(11-23-15)5-1-2-6-30-19(27)22-10-12-3-4-13-14(9-12)29-8-7-28-13;1-28-13-6-5-12(9-14(13)29-2)10-22-19(27)30-8-4-3-7-26-11-23-15-16(21)24-18(20)25-17(15)26;19-16-26-14(23)13-15(27-16)28(10-25-13)6-1-2-7-30-17(29)24-9-11-4-3-5-12(8-11)31-18(20,21)22/h5-7,12,14-15H,3-4,8-11,13H2,1-2H3,(H,25,30)(H2,24,27,28);5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,29)(H2,23,26,27);5-7,10,13-14H,3-4,8-9,11-12H2,1-2H3,(H,24,29)(H2,23,26,27);3-4,9,11H,1-2,5-8,10H2,(H,22,27)(H2,21,24,25);5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,22,27)(H2,21,24,25);3-5,8,10H,1-2,6-7,9H2,(H,24,29)(H2,23,26,27)
InChIKeyRTJCSPBGWDFKHL-UHFFFAOYSA-N
MW2681.42 g/mol
LogP20.79
Rot. Bonds55

About 4-(6-amino-2-chloropurin-9-yl)butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,4-dimethoxyphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

4-(6-amino-2-chloropurin-9-yl)butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,4-dimethoxyphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 163943825) has the molecular formula C120H145Cl6F3N36O20 and a molecular weight of 2681.42 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,4-dimethoxyphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,4-dimethoxyphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID163943825
Molecular FormulaC120H145Cl6F3N36O20
Molecular Weight2681.42 g/mol
Exact Mass2676.95
IUPAC Name4-(6-amino-2-chloropurin-9-yl)butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,4-dimethoxyphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)CCOc1cccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)c1.CC(C)COc1ccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)cc1.CC(C)COc1cccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)c1.COc1ccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)cc1OC.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(c1)OCCO2.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H29ClN6O3.2C21H27ClN6O3.C19H21ClN6O4.C19H23ClN6O4.C18H18ClF3N6O3/c1-15(2)8-11-31-17-7-5-6-16(12-17)13-25-22(30)32-10-4-3-9-29-14-26-18-19(24)27-21(23)28-20(18)29;1-14(2)12-31-16-7-5-15(6-8-16)11-24-21(29)30-10-4-3-9-28-13-25-17-18(23)26-20(22)27-19(17)28;1-14(2)12-31-16-7-5-6-15(10-16)11-24-21(29)30-9-4-3-8-28-13-25-17-18(23)26-20(22)27-19(17)28;20-18-24-16(21)15-17(25-18)26(11-23-15)5-1-2-6-30-19(27)22-10-12-3-4-13-14(9-12)29-8-7-28-13;1-28-13-6-5-12(9-14(13)29-2)10-22-19(27)30-8-4-3-7-26-11-23-15-16(21)24-18(20)25-17(15)26;19-16-26-14(23)13-15(27-16)28(10-25-13)6-1-2-7-30-17(29)24-9-11-4-3-5-12(8-11)31-18(20,21)22/h5-7,12,14-15H,3-4,8-11,13H2,1-2H3,(H,25,30)(H2,24,27,28);5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,29)(H2,23,26,27);5-7,10,13-14H,3-4,8-9,11-12H2,1-2H3,(H,24,29)(H2,23,26,27);3-4,9,11H,1-2,5-8,10H2,(H,22,27)(H2,21,24,25);5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,22,27)(H2,21,24,25);3-5,8,10H,1-2,6-7,9H2,(H,24,29)(H2,23,26,27)
InChIKeyRTJCSPBGWDFKHL-UHFFFAOYSA-N
XLogP20.79
TPSA721.54 Ų
H-Bond Donors12
H-Bond Acceptors50
Rotatable Bonds55
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002681.42
LogP ≤ 520.79
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(6-amino-2-chloropurin-9-yl)butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,4-dimethoxyphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate with MolForge

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Related Compounds

4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(cyclopentylmethoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(dimethylamino)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-pyrrolidin-1-ylphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
CID 158785584
4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-chloro-3-fluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3-chlorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(2,6-difluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3-ethoxy-2,6-difluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3-fluorophenyl)methyl]carbamate;4-[6-amino-2-(methylamino)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 159132105
4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(3-bromophenyl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(4-chlorophenyl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(methylamino)purin-9-yl]butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate
CID 160580428
6-amino-9-[[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-7-[(4-methoxyphenyl)methyl]-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] ethyl carbonate
CID 160827880
4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 161101118
4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-pyridin-3-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 161194793
4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(cyclopentylmethoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,4-dimethoxyphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
CID 162100952
4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 163595648
9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(2,3-difluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(2,6-difluorophenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-propyl-2-(trifluoromethyl)purin-6-amine
CID 173133714
9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-propyl-2-(trifluoromethyl)purin-6-amine
CID 173227812
9-cycloheptyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cycloheptyl-N-methyl-2-(trifluoromethyl)purin-6-amine;9-cyclohexyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-methyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
CID 173227890
4-(6-amino-2-chloropurin-9-yl)butyl N-[(2,6-dimethylphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3-ethoxy-2,6-difluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3-fluorophenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(furan-3-yl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate
CID 157566024

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,4-dimethoxyphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,4-dimethoxyphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (CID 163943825) is 4-(6-amino-2-chloropurin-9-yl)butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,4-dimethoxyphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,4-dimethoxyphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,4-dimethoxyphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is CC(C)CCOc1cccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)c1.CC(C)COc1ccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)cc1.CC(C)COc1cccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)c1.COc1ccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)cc1OC.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(c1)OCCO2.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,4-dimethoxyphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is RTJCSPBGWDFKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O3.2C21H27ClN6O3.C19H21ClN6O4.C19H23ClN6O4.C18H18ClF3N6O3/c1-15(2)8-11-31-17-7-5-6-16(12-17)13-25-22(30)32-10-4-3-9-29-14-26-18-19(24)27-21(23)28-20(18)29;1-14(2)12-31-16-7-5-15(6-8-16)11-24-21(29)30-10-4-3-9-28-13-25-17-18(23)26-20(22)27-19(17)28;1-14(2)12-31-16-7-5-6-15(10-16)11-24-21(29)30-9-4-3-8-28-13-25-17-18(23)26-20(22)27-19(17)28;20-18-24-16(21)15-17(25-18)26(11-23-15)5-1-2-6-30-19(27)22-10-12-3-4-13-14(9-12)29-8-7-28-13;1-28-13-6-5-12(9-14(13)29-2)10-22-19(27)30-8-4-3-7-26-11-23-15-16(21)24-18(20)25-17(15)26;19-16-26-14(23)13-15(27-16)28(10-25-13)6-1-2-7-30-17(29)24-9-11-4-3-5-12(8-11)31-18(20,21)22/h5-7,12,14-15H,3-4,8-11,13H2,1-2H3,(H,25,30)(H2,24,27,28);5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,29)(H2,23,26,27);5-7,10,13-14H,3-4,8-9,11-12H2,1-2H3,(H,24,29)(H2,23,26,27);3-4,9,11H,1-2,5-8,10H2,(H,22,27)(H2,21,24,25);5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,22,27)(H2,21,24,25);3-5,8,10H,1-2,6-7,9H2,(H,24,29)(H2,23,26,27).
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,4-dimethoxyphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?
4-(6-amino-2-chloropurin-9-yl)butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,4-dimethoxyphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 2681.42 g/mol, XLogP of 20.79, 55 rotatable bonds, 12 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloropurin-9-yl)butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[(3,4-dimethoxyphenyl)methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(3-methylbutoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 163943825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).