C91H96Br2ClN35O12 — CID 158927523
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.
| 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;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine |
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| PubChem CID | 158927523 |
| Molecular Formula | C91H96Br2ClN35O12 |
| Molecular Weight | 2067.26 g/mol |
| Exact Mass | 2063.60 |
| 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;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)nc2nc[nH]c12 |
| InChI | 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) |
| InChIKey | JIPZEGCJBKWZPR-UHFFFAOYSA-N |
| XLogP | 9.11 |
| TPSA | 734.89 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 141 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2067.26 |
| LogP ≤ 5 | 9.11 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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