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;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine

C91H96Br2ClN35O12 — CID 158927523

IUPAC3-[[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;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine
SMILESCOc1nc2c(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)nc2nc[nH]c12
InChIInChI=1S/C18H20N6O3.C17H17BrN6O2.C17H18N6O3.C17H18N6O2.C9H13N5O2.C8H6BrN.C5H4ClN5/c1-26-18-21-14-15(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/h4-6,9,25H,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)
InChIKeyJIPZEGCJBKWZPR-UHFFFAOYSA-N
MW2067.26 g/mol
LogP9.11
Rot. Bonds35

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;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;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine (PubChem CID 158927523) has the molecular formula C91H96Br2ClN35O12 and a molecular weight of 2067.26 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;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine.

Molecular Properties

Compound Name3-[[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;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine
PubChem CID158927523
Molecular FormulaC91H96Br2ClN35O12
Molecular Weight2067.26 g/mol
Exact Mass2063.60
IUPAC Name3-[[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;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine
SMILESCOc1nc2c(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)nc2nc[nH]c12
InChIInChI=1S/C18H20N6O3.C17H17BrN6O2.C17H18N6O3.C17H18N6O2.C9H13N5O2.C8H6BrN.C5H4ClN5/c1-26-18-21-14-15(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/h4-6,9,25H,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)
InChIKeyJIPZEGCJBKWZPR-UHFFFAOYSA-N
XLogP9.11
TPSA734.89 Ų
H-Bond Donors14
H-Bond Acceptors44
Rotatable Bonds35
Heavy Atoms141
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002067.26
LogP ≤ 59.11
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze 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;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine with MolForge

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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;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;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine (CID 158927523) 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;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;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;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)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;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine?
The InChIKey is JIPZEGCJBKWZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3.C17H17BrN6O2.C17H18N6O3.C17H18N6O2.C9H13N5O2.C8H6BrN.C5H4ClN5/c1-26-18-21-14-15(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/h4-6,9,25H,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;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;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 2067.26 g/mol, XLogP of 9.11, 35 rotatable bonds, 14 hydrogen bond donors, and 44 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;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 158927523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).