4-(6-amino-2-chloropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)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-fluoropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate

C149H175Cl4F5N50O22 — CID 159229299

About 4-(6-amino-2-chloropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)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-fluoropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate

4-(6-amino-2-chloropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)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-fluoropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate (PubChem CID 159229299) has the molecular formula C149H175Cl4F5N50O22 and a molecular weight of 3255.17 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)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-fluoropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate.

Molecular Properties

• Compound Name: 4-(6-amino-2-chloropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)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-fluoropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate
• PubChem CID: 159229299
• Molecular Formula: C149H175Cl4F5N50O22
• Molecular Weight: 3255.17 g/mol
• Exact Mass: 3251.28
• IUPAC Name: 4-(6-amino-2-chloropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)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-fluoropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate
• SMILES: CCC[C@@H](NC(=O)OCCCCn1cnc2c(N)nc(F)nc21)c1ccccc1.CCC[C@@H](NC(=O)OCCCCn1cnc2c(N)nc(N)nc21)c1ccccc1.COc1ccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)cc1OC.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(c1)OCCO2.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(c1)OCO2.Nc1nc(F)nc2c1ncn2CCCCOC(=O)NCCc1ccc(F)cc1.Nc1nc(F)nc2c1ncn2CCCCOC(=O)NCc1ccc(Cl)cc1.Nc1nc(N)c2ncn(CCCCOC(=O)NCCc3ccc(F)cc3)c2n1
• InChI: InChI=1S/C20H25FN6O2.C20H27N7O2.C19H21ClN6O4.C19H23ClN6O4.C18H19ClN6O4.C18H20F2N6O2.C18H22FN7O2.C17H18ClFN6O2/c1-2-8-15(14-9-4-3-5-10-14)24-20(28)29-12-7-6-11-27-13-23-16-17(22)25-19(21)26-18(16)27;1-2-8-15(14-9-4-3-5-10-14)24-20(28)29-12-7-6-11-27-13-23-16-17(21)25-19(22)26-18(16)27;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;19-17-23-15(20)14-16(24-17)25(9-22-14)5-1-2-6-27-18(26)21-8-11-3-4-12-13(7-11)29-10-28-12;19-13-5-3-12(4-6-13)7-8-22-18(27)28-10-2-1-9-26-11-23-14-15(21)24-17(20)25-16(14)26;19-13-5-3-12(4-6-13)7-8-22-18(27)28-10-2-1-9-26-11-23-14-15(20)24-17(21)25-16(14)26;18-12-5-3-11(4-6-12)9-21-17(26)27-8-2-1-7-25-10-22-13-14(20)23-16(19)24-15(13)25/h3-5,9-10,13,15H,2,6-8,11-12H2,1H3,(H,24,28)(H2,22,25,26);3-5,9-10,13,15H,2,6-8,11-12H2,1H3,(H,24,28)(H4,21,22,25,26);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);3-4,7,9H,1-2,5-6,8,10H2,(H,21,26)(H2,20,23,24);3-6,11H,1-2,7-10H2,(H,22,27)(H2,21,24,25);3-6,11H,1-2,7-10H2,(H,22,27)(H4,20,21,24,25);3-6,10H,1-2,7-9H2,(H,21,26)(H2,20,23,24)/t2*15-;;;;;;/m11....../s1
• InChIKey: KSRQDFRBUFLYBI-QVFSTTNXSA-N
• XLogP: 21.68
• TPSA: 971.02 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 64
• Rotatable Bonds: 64
• Heavy Atoms: 230
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3255.17
LogP ≤ 5	21.68
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	64

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)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-fluoropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate?

The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)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-fluoropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate (CID 159229299) is 4-(6-amino-2-chloropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)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-fluoropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate.

What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)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-fluoropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate?

The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)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-fluoropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate is CCC[C@@H](NC(=O)OCCCCn1cnc2c(N)nc(F)nc21)c1ccccc1.CCC[C@@H](NC(=O)OCCCCn1cnc2c(N)nc(N)nc21)c1ccccc1.COc1ccc(CNC(=O)OCCCCn2cnc3c(N)nc(Cl)nc32)cc1OC.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(c1)OCCO2.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(c1)OCO2.Nc1nc(F)nc2c1ncn2CCCCOC(=O)NCCc1ccc(F)cc1.Nc1nc(F)nc2c1ncn2CCCCOC(=O)NCc1ccc(Cl)cc1.Nc1nc(N)c2ncn(CCCCOC(=O)NCCc3ccc(F)cc3)c2n1.

What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)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-fluoropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate?

The InChIKey is KSRQDFRBUFLYBI-QVFSTTNXSA-N. The full InChI is InChI=1S/C20H25FN6O2.C20H27N7O2.C19H21ClN6O4.C19H23ClN6O4.C18H19ClN6O4.C18H20F2N6O2.C18H22FN7O2.C17H18ClFN6O2/c1-2-8-15(14-9-4-3-5-10-14)24-20(28)29-12-7-6-11-27-13-23-16-17(22)25-19(21)26-18(16)27;1-2-8-15(14-9-4-3-5-10-14)24-20(28)29-12-7-6-11-27-13-23-16-17(21)25-19(22)26-18(16)27;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;19-17-23-15(20)14-16(24-17)25(9-22-14)5-1-2-6-27-18(26)21-8-11-3-4-12-13(7-11)29-10-28-12;19-13-5-3-12(4-6-13)7-8-22-18(27)28-10-2-1-9-26-11-23-14-15(21)24-17(20)25-16(14)26;19-13-5-3-12(4-6-13)7-8-22-18(27)28-10-2-1-9-26-11-23-14-15(20)24-17(21)25-16(14)26;18-12-5-3-11(4-6-12)9-21-17(26)27-8-2-1-7-25-10-22-13-14(20)23-16(19)24-15(13)25/h3-5,9-10,13,15H,2,6-8,11-12H2,1H3,(H,24,28)(H2,22,25,26);3-5,9-10,13,15H,2,6-8,11-12H2,1H3,(H,24,28)(H4,21,22,25,26);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);3-4,7,9H,1-2,5-6,8,10H2,(H,21,26)(H2,20,23,24);3-6,11H,1-2,7-10H2,(H,22,27)(H2,21,24,25);3-6,11H,1-2,7-10H2,(H,22,27)(H4,20,21,24,25);3-6,10H,1-2,7-9H2,(H,21,26)(H2,20,23,24)/t2*15-;;;;;;/m11....../s1.

What are the key properties of 4-(6-amino-2-chloropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)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-fluoropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate?

4-(6-amino-2-chloropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)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-fluoropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate has a molecular weight of 3255.17 g/mol, XLogP of 21.68, 64 rotatable bonds, 18 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-amino-2-chloropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)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-fluoropurin-9-yl)butyl N-[(4-chlorophenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[2-(4-fluorophenyl)ethyl]carbamate;4-(2,6-diaminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate is sourced from PubChem (CID 159229299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).