4-(6-amino-2-chloropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)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-[(4-chlorophenyl)methyl]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

C128H151Cl3F5N45O16 — CID 159701874

About 4-(6-amino-2-chloropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)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-[(4-chlorophenyl)methyl]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-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-[(4-chlorophenyl)methyl]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 159701874) has the molecular formula C128H151Cl3F5N45O16 and a molecular weight of 2777.26 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-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-[(4-chlorophenyl)methyl]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-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-[(4-chlorophenyl)methyl]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: 159701874
• Molecular Formula: C128H151Cl3F5N45O16
• Molecular Weight: 2777.26 g/mol
• Exact Mass: 2774.14
• IUPAC Name: 4-(6-amino-2-chloropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)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-[(4-chlorophenyl)methyl]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.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.Nc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(Cl)cc3)c2n1
• InChI: InChI=1S/C20H25FN6O2.C20H27N7O2.C18H19ClN6O4.C18H20F2N6O2.C18H22FN7O2.C17H18ClFN6O2.C17H20ClN7O2/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;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;18-12-5-3-11(4-6-12)9-21-17(26)27-8-2-1-7-25-10-22-13-14(19)23-16(20)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);3-4,7,9H,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);3-6,10H,1-2,7-9H2,(H,21,26)(H4,19,20,23,24)/t2*15-;;;;;/m11...../s1
• InChIKey: MXSMEKIXQCFMAP-YPFSOEJVSA-N
• XLogP: 18.70
• TPSA: 852.17 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 54
• Rotatable Bonds: 55
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2777.26
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	54

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-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-[(4-chlorophenyl)methyl]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-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-[(4-chlorophenyl)methyl]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 159701874) is 4-(6-amino-2-chloropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)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-[(4-chlorophenyl)methyl]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-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-[(4-chlorophenyl)methyl]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-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-[(4-chlorophenyl)methyl]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.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.Nc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(Cl)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-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-[(4-chlorophenyl)methyl]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 MXSMEKIXQCFMAP-YPFSOEJVSA-N. The full InChI is InChI=1S/C20H25FN6O2.C20H27N7O2.C18H19ClN6O4.C18H20F2N6O2.C18H22FN7O2.C17H18ClFN6O2.C17H20ClN7O2/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;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;18-12-5-3-11(4-6-12)9-21-17(26)27-8-2-1-7-25-10-22-13-14(19)23-16(20)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);3-4,7,9H,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);3-6,10H,1-2,7-9H2,(H,21,26)(H4,19,20,23,24)/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-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-[(4-chlorophenyl)methyl]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-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-[(4-chlorophenyl)methyl]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 2777.26 g/mol, XLogP of 18.70, 55 rotatable bonds, 17 hydrogen bond donors, and 54 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-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-[(4-chlorophenyl)methyl]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 159701874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).