3-[[6-amino-8-bromo-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-methoxypurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(4-hydroxybutoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine

C112H124Br2ClN41O15 — CID 158753195

About 3-[[6-amino-8-bromo-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-methoxypurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(4-hydroxybutoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine

3-[[6-amino-8-bromo-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-methoxypurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(4-hydroxybutoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine (PubChem CID 158753195) has the molecular formula C112H124Br2ClN41O15 and a molecular weight of 2479.76 g/mol. Its IUPAC name is 3-[[6-amino-8-bromo-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-methoxypurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(4-hydroxybutoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine.

Molecular Properties

• Compound Name: 3-[[6-amino-8-bromo-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-methoxypurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(4-hydroxybutoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine
• PubChem CID: 158753195
• Molecular Formula: C112H124Br2ClN41O15
• Molecular Weight: 2479.76 g/mol
• Exact Mass: 2475.83
• IUPAC Name: 3-[[6-amino-8-bromo-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-methoxypurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(4-hydroxybutoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine
• SMILES: COc1nc2c(N)nc(OCCCCO)nc2n1Cc1cccc(C#N)c1.N#Cc1cccc(CBr)c1.N#Cc1cccc(Cn2c(=O)[nH]c3c(N)nc(OCCCCO)nc32)c1.N#Cc1cccc(Cn2c(Br)nc3c(N)nc(OCCCCO)nc32)c1.N#Cc1cccc(Cn2cnc3c(N)nc(OCCCCO)nc32)c1.Nc1nc(Cl)nc2nc[nH]c12.Nc1nc(OCCCCO)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCCCCO)nc2nc[nH]c12
• InChI: InChI=1S/C21H28N6O3.C18H20N6O3.C17H17BrN6O2.C17H18N6O3.C17H18N6O2.C9H13N5O2.C8H6BrN.C5H4ClN5/c22-18-17-19(25-20(24-18)30-11-4-3-10-28)27(21(29)23-17)14-16-7-5-6-15(12-16)13-26-8-1-2-9-26;1-26-18-21-14-15(20)22-17(27-8-3-2-7-25)23-16(14)24(18)11-13-6-4-5-12(9-13)10-19;18-16-21-13-14(20)22-17(26-7-2-1-6-25)23-15(13)24(16)10-12-5-3-4-11(8-12)9-19;18-9-11-4-3-5-12(8-11)10-23-15-13(20-17(23)25)14(19)21-16(22-15)26-7-2-1-6-24;18-9-12-4-3-5-13(8-12)10-23-11-20-14-15(19)21-17(22-16(14)23)25-7-2-1-6-24;10-7-6-8(12-5-11-6)14-9(13-7)16-4-2-1-3-15;9-5-7-2-1-3-8(4-7)6-10;6-5-10-3(7)2-4(11-5)9-1-8-2/h5-7,12,28H,1-4,8-11,13-14H2,(H,23,29)(H2,22,24,25);4-6,9,25H,2-3,7-8,11H2,1H3,(H2,20,22,23);3-5,8,25H,1-2,6-7,10H2,(H2,20,22,23);3-5,8,24H,1-2,6-7,10H2,(H,20,25)(H2,19,21,22);3-5,8,11,24H,1-2,6-7,10H2,(H2,19,21,22);5,15H,1-4H2,(H3,10,11,12,13,14);1-4H,5H2;1H,(H3,7,8,9,10,11)
• InChIKey: INSVJFDEAFHQQW-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 857.18 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 52
• Rotatable Bonds: 44
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2479.76
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-8-bromo-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-methoxypurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(4-hydroxybutoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine?

The IUPAC name of 3-[[6-amino-8-bromo-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-methoxypurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(4-hydroxybutoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine (CID 158753195) is 3-[[6-amino-8-bromo-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-methoxypurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(4-hydroxybutoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine.

What is the SMILES notation for 3-[[6-amino-8-bromo-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-methoxypurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(4-hydroxybutoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine?

The canonical SMILES for 3-[[6-amino-8-bromo-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-methoxypurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(4-hydroxybutoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine is COc1nc2c(N)nc(OCCCCO)nc2n1Cc1cccc(C#N)c1.N#Cc1cccc(CBr)c1.N#Cc1cccc(Cn2c(=O)[nH]c3c(N)nc(OCCCCO)nc32)c1.N#Cc1cccc(Cn2c(Br)nc3c(N)nc(OCCCCO)nc32)c1.N#Cc1cccc(Cn2cnc3c(N)nc(OCCCCO)nc32)c1.Nc1nc(Cl)nc2nc[nH]c12.Nc1nc(OCCCCO)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCCCCO)nc2nc[nH]c12.

What is the InChIKey of 3-[[6-amino-8-bromo-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-methoxypurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(4-hydroxybutoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine?

The InChIKey is INSVJFDEAFHQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3.C18H20N6O3.C17H17BrN6O2.C17H18N6O3.C17H18N6O2.C9H13N5O2.C8H6BrN.C5H4ClN5/c22-18-17-19(25-20(24-18)30-11-4-3-10-28)27(21(29)23-17)14-16-7-5-6-15(12-16)13-26-8-1-2-9-26;1-26-18-21-14-15(20)22-17(27-8-3-2-7-25)23-16(14)24(18)11-13-6-4-5-12(9-13)10-19;18-16-21-13-14(20)22-17(26-7-2-1-6-25)23-15(13)24(16)10-12-5-3-4-11(8-12)9-19;18-9-11-4-3-5-12(8-11)10-23-15-13(20-17(23)25)14(19)21-16(22-15)26-7-2-1-6-24;18-9-12-4-3-5-13(8-12)10-23-11-20-14-15(19)21-17(22-16(14)23)25-7-2-1-6-24;10-7-6-8(12-5-11-6)14-9(13-7)16-4-2-1-3-15;9-5-7-2-1-3-8(4-7)6-10;6-5-10-3(7)2-4(11-5)9-1-8-2/h5-7,12,28H,1-4,8-11,13-14H2,(H,23,29)(H2,22,24,25);4-6,9,25H,2-3,7-8,11H2,1H3,(H2,20,22,23);3-5,8,25H,1-2,6-7,10H2,(H2,20,22,23);3-5,8,24H,1-2,6-7,10H2,(H,20,25)(H2,19,21,22);3-5,8,11,24H,1-2,6-7,10H2,(H2,19,21,22);5,15H,1-4H2,(H3,10,11,12,13,14);1-4H,5H2;1H,(H3,7,8,9,10,11).

What are the key properties of 3-[[6-amino-8-bromo-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-methoxypurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(4-hydroxybutoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine?

3-[[6-amino-8-bromo-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-methoxypurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(4-hydroxybutoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine has a molecular weight of 2479.76 g/mol, XLogP of 10.61, 44 rotatable bonds, 17 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-amino-8-bromo-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-methoxypurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(4-hydroxybutoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine is sourced from PubChem (CID 158753195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).