4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(3-phenylphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-aminopurin-9-yl)butyl N-[(2-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(3-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate

C161H179ClF2N48O22 — CID 161077115

About 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(3-phenylphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-aminopurin-9-yl)butyl N-[(2-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(3-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate

4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(3-phenylphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-aminopurin-9-yl)butyl N-[(2-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(3-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate (PubChem CID 161077115) has the molecular formula C161H179ClF2N48O22 and a molecular weight of 3211.97 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(3-phenylphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-aminopurin-9-yl)butyl N-[(2-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(3-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(3-phenylphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-aminopurin-9-yl)butyl N-[(2-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(3-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate
• PubChem CID: 161077115
• Molecular Formula: C161H179ClF2N48O22
• Molecular Weight: 3211.97 g/mol
• Exact Mass: 3209.40
• IUPAC Name: 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(3-phenylphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-aminopurin-9-yl)butyl N-[(2-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(3-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate
• SMILES: CCC[C@@H](NC(=O)OCCCCn1cnc2c(N)ncnc21)c1ccccc1.COc1cccc(CNC(=O)OCCCCn2cnc3c(N)ncnc32)c1.COc1ccccc1CNC(=O)OCCCCn1cnc2c(N)ncnc21.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(-c2ccccc2)cc1.Nc1nc(F)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(c1)OCO2.Nc1nc(F)nc2c1ncn2CCCCOC(=O)NCc1cccc(-c2ccccc2)c1.Nc1ncnc2c1ncn2CCCCOC(=O)NCc1ccc(-c2ccccc2)cc1.Nc1ncnc2c1ncn2CCCCOC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23ClN6O2.C23H23FN6O2.C23H24N6O2.C20H26N6O2.C18H19FN6O4.C18H20N6O4.2C18H22N6O3/c24-22-28-20(25)19-21(29-22)30(15-27-19)12-4-5-13-32-23(31)26-14-16-8-10-18(11-9-16)17-6-2-1-3-7-17;24-22-28-20(25)19-21(29-22)30(15-27-19)11-4-5-12-32-23(31)26-14-16-7-6-10-18(13-16)17-8-2-1-3-9-17;24-21-20-22(27-15-26-21)29(16-28-20)12-4-5-13-31-23(30)25-14-17-8-10-19(11-9-17)18-6-2-1-3-7-18;1-2-8-16(15-9-4-3-5-10-15)25-20(27)28-12-7-6-11-26-14-24-17-18(21)22-13-23-19(17)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;19-16-15-17(22-9-21-16)24(10-23-15)5-1-2-6-26-18(25)20-8-12-3-4-13-14(7-12)28-11-27-13;1-26-14-6-4-5-13(9-14)10-20-18(25)27-8-3-2-7-24-12-23-15-16(19)21-11-22-17(15)24;1-26-14-7-3-2-6-13(14)10-20-18(25)27-9-5-4-8-24-12-23-15-16(19)21-11-22-17(15)24/h1-3,6-11,15H,4-5,12-14H2,(H,26,31)(H2,25,28,29);1-3,6-10,13,15H,4-5,11-12,14H2,(H,26,31)(H2,25,28,29);1-3,6-11,15-16H,4-5,12-14H2,(H,25,30)(H2,24,26,27);3-5,9-10,13-14,16H,2,6-8,11-12H2,1H3,(H,25,27)(H2,21,22,23);3-4,7,9H,1-2,5-6,8,10H2,(H,21,26)(H2,20,23,24);3-4,7,9-10H,1-2,5-6,8,11H2,(H,20,25)(H2,19,21,22);4-6,9,11-12H,2-3,7-8,10H2,1H3,(H,20,25)(H2,19,21,22);2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,20,25)(H2,19,21,22)/t;;;16-;;;;/m...1..../s1
• InChIKey: UFKPPHWZFANXTF-HKPKRKLUSA-N
• XLogP: 23.67
• TPSA: 918.98 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 62
• Rotatable Bonds: 63
• Heavy Atoms: 234
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3211.97
LogP ≤ 5	23.67
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	62

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-[(4-phenylphenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(3-phenylphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-aminopurin-9-yl)butyl N-[(2-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(3-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate?

The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(3-phenylphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-aminopurin-9-yl)butyl N-[(2-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(3-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate (CID 161077115) is 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(3-phenylphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-aminopurin-9-yl)butyl N-[(2-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(3-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate.

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

The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(3-phenylphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-aminopurin-9-yl)butyl N-[(2-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(3-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate is CCC[C@@H](NC(=O)OCCCCn1cnc2c(N)ncnc21)c1ccccc1.COc1cccc(CNC(=O)OCCCCn2cnc3c(N)ncnc32)c1.COc1ccccc1CNC(=O)OCCCCn1cnc2c(N)ncnc21.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(-c2ccccc2)cc1.Nc1nc(F)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(c1)OCO2.Nc1nc(F)nc2c1ncn2CCCCOC(=O)NCc1cccc(-c2ccccc2)c1.Nc1ncnc2c1ncn2CCCCOC(=O)NCc1ccc(-c2ccccc2)cc1.Nc1ncnc2c1ncn2CCCCOC(=O)NCc1ccc2c(c1)OCO2.

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

The InChIKey is UFKPPHWZFANXTF-HKPKRKLUSA-N. The full InChI is InChI=1S/C23H23ClN6O2.C23H23FN6O2.C23H24N6O2.C20H26N6O2.C18H19FN6O4.C18H20N6O4.2C18H22N6O3/c24-22-28-20(25)19-21(29-22)30(15-27-19)12-4-5-13-32-23(31)26-14-16-8-10-18(11-9-16)17-6-2-1-3-7-17;24-22-28-20(25)19-21(29-22)30(15-27-19)11-4-5-12-32-23(31)26-14-16-7-6-10-18(13-16)17-8-2-1-3-9-17;24-21-20-22(27-15-26-21)29(16-28-20)12-4-5-13-31-23(30)25-14-17-8-10-19(11-9-17)18-6-2-1-3-7-18;1-2-8-16(15-9-4-3-5-10-15)25-20(27)28-12-7-6-11-26-14-24-17-18(21)22-13-23-19(17)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;19-16-15-17(22-9-21-16)24(10-23-15)5-1-2-6-26-18(25)20-8-12-3-4-13-14(7-12)28-11-27-13;1-26-14-6-4-5-13(9-14)10-20-18(25)27-8-3-2-7-24-12-23-15-16(19)21-11-22-17(15)24;1-26-14-7-3-2-6-13(14)10-20-18(25)27-9-5-4-8-24-12-23-15-16(19)21-11-22-17(15)24/h1-3,6-11,15H,4-5,12-14H2,(H,26,31)(H2,25,28,29);1-3,6-10,13,15H,4-5,11-12,14H2,(H,26,31)(H2,25,28,29);1-3,6-11,15-16H,4-5,12-14H2,(H,25,30)(H2,24,26,27);3-5,9-10,13-14,16H,2,6-8,11-12H2,1H3,(H,25,27)(H2,21,22,23);3-4,7,9H,1-2,5-6,8,10H2,(H,21,26)(H2,20,23,24);3-4,7,9-10H,1-2,5-6,8,11H2,(H,20,25)(H2,19,21,22);4-6,9,11-12H,2-3,7-8,10H2,1H3,(H,20,25)(H2,19,21,22);2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,20,25)(H2,19,21,22)/t;;;16-;;;;/m...1..../s1.

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

4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(3-phenylphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-aminopurin-9-yl)butyl N-[(2-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(3-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate has a molecular weight of 3211.97 g/mol, XLogP of 23.67, 63 rotatable bonds, 16 hydrogen bond donors, and 62 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-amino-2-fluoropurin-9-yl)butyl N-[(3-phenylphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-(6-aminopurin-9-yl)butyl N-[(2-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(3-methoxyphenyl)methyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(1R)-1-phenylbutyl]carbamate;4-(6-aminopurin-9-yl)butyl N-[(4-phenylphenyl)methyl]carbamate is sourced from PubChem (CID 161077115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).