3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;bis(3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile);3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine

C83H87BrN30O12 — CID 158772697

About 3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;bis(3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile);3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine

3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;bis(3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile);3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine (PubChem CID 158772697) has the molecular formula C83H87BrN30O12 and a molecular weight of 1776.71 g/mol. Its IUPAC name is 3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;bis(3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile);3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine.

Molecular Properties

• Compound Name: 3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;bis(3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile);3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine
• PubChem CID: 158772697
• Molecular Formula: C83H87BrN30O12
• Molecular Weight: 1776.71 g/mol
• Exact Mass: 1774.63
• IUPAC Name: 3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;bis(3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile);3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine
• SMILES: CCn1c(=O)n(Cc2cccc(C#N)c2)c2nc(OCCOC)nc(N)c21.COCCOc1nc(N)c2[nH]cnc2n1.COCCOc1nc(N)c2nc(OC)n(Cc3cccc(C#N)c3)c2n1.COCCOc1nc(N)c2ncn(Cc3cccc(C#N)c3)c2n1.COCCOc1nc(N)c2ncn(Cc3cccc(C#N)c3)c2n1.N#Cc1cccc(CBr)c1
• InChI: InChI=1S/C18H20N6O3.C17H18N6O3.2C16H16N6O2.C8H6BrN.C8H11N5O2/c1-3-23-14-15(20)21-17(27-8-7-26-2)22-16(14)24(18(23)25)11-13-6-4-5-12(9-13)10-19;1-24-6-7-26-16-21-14(19)13-15(22-16)23(17(20-13)25-2)10-12-5-3-4-11(8-12)9-18;2*1-23-5-6-24-16-20-14(18)13-15(21-16)22(10-19-13)9-12-4-2-3-11(7-12)8-17;9-5-7-2-1-3-8(4-7)6-10;1-14-2-3-15-8-12-6(9)5-7(13-8)11-4-10-5/h4-6,9H,3,7-8,11H2,1-2H3,(H2,20,21,22);3-5,8H,6-7,10H2,1-2H3,(H2,19,21,22);2*2-4,7,10H,5-6,9H2,1H3,(H2,18,20,21);1-4H,5H2;4H,2-3H2,1H3,(H3,9,10,11,12,13)
• InChIKey: IQBNOOJULVFQLI-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 588.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 31
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1776.71
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

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-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;bis(3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile);3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine?

The IUPAC name of 3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;bis(3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile);3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine (CID 158772697) is 3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;bis(3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile);3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine.

What is the SMILES notation for 3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;bis(3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile);3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine?

The canonical SMILES for 3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;bis(3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile);3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine is CCn1c(=O)n(Cc2cccc(C#N)c2)c2nc(OCCOC)nc(N)c21.COCCOc1nc(N)c2[nH]cnc2n1.COCCOc1nc(N)c2nc(OC)n(Cc3cccc(C#N)c3)c2n1.COCCOc1nc(N)c2ncn(Cc3cccc(C#N)c3)c2n1.COCCOc1nc(N)c2ncn(Cc3cccc(C#N)c3)c2n1.N#Cc1cccc(CBr)c1.

What is the InChIKey of 3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;bis(3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile);3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine?

The InChIKey is IQBNOOJULVFQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3.C17H18N6O3.2C16H16N6O2.C8H6BrN.C8H11N5O2/c1-3-23-14-15(20)21-17(27-8-7-26-2)22-16(14)24(18(23)25)11-13-6-4-5-12(9-13)10-19;1-24-6-7-26-16-21-14(19)13-15(22-16)23(17(20-13)25-2)10-12-5-3-4-11(8-12)9-18;2*1-23-5-6-24-16-20-14(18)13-15(21-16)22(10-19-13)9-12-4-2-3-11(7-12)8-17;9-5-7-2-1-3-8(4-7)6-10;1-14-2-3-15-8-12-6(9)5-7(13-8)11-4-10-5/h4-6,9H,3,7-8,11H2,1-2H3,(H2,20,21,22);3-5,8H,6-7,10H2,1-2H3,(H2,19,21,22);2*2-4,7,10H,5-6,9H2,1H3,(H2,18,20,21);1-4H,5H2;4H,2-3H2,1H3,(H3,9,10,11,12,13).

What are the key properties of 3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;bis(3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile);3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine?

3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;bis(3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile);3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine has a molecular weight of 1776.71 g/mol, XLogP of 7.62, 31 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;bis(3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile);3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine is sourced from PubChem (CID 158772697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).