3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzaldehyde;6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;bis(3-(bromomethyl)benzaldehyde);3-(bromomethyl)benzonitrile;bis(2-butoxy-8-methoxy-7H-purin-6-amine);deuterio(fluoro)methane;methane;2,2,2-trifluoroacetaldehyde

C88H113Br3F4N22O12 — CID 160505862

IUPAC3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzaldehyde;6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;bis(3-(bromomethyl)benzaldehyde);3-(bromomethyl)benzonitrile;bis(2-butoxy-8-methoxy-7H-purin-6-amine);deuterio(fluoro)methane;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C.C.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(C=O)c3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1.CCCCOc1nc(N)c2[nH]c(OC)nc2n1.CCCCOc1nc(N)c2[nH]c(OC)nc2n1.N#Cc1cccc(CBr)c1.O=CC(F)(F)F.O=Cc1cccc(CBr)c1.O=Cc1cccc(CBr)c1.[2H]CF
InChIInChI=1S/C21H28N6O2.C17H19N5O3.2C10H15N5O2.C8H6BrN.2C8H7BrO.C2HF3O.CH3F.3CH4/c1-2-3-11-29-20-24-18(22)17-19(25-20)27(21(28)23-17)14-16-8-6-7-15(12-16)13-26-9-4-5-10-26;1-2-3-7-25-16-20-14(18)13-15(21-16)22(17(24)19-13)9-11-5-4-6-12(8-11)10-23;2*1-3-4-5-17-10-13-7(11)6-8(15-10)14-9(12-6)16-2;3*9-5-7-2-1-3-8(4-7)6-10;3-2(4,5)1-6;1-2;;;/h6-8,12H,2-5,9-11,13-14H2,1H3,(H,23,28)(H2,22,24,25);4-6,8,10H,2-3,7,9H2,1H3,(H,19,24)(H2,18,20,21);2*3-5H2,1-2H3,(H3,11,12,13,14,15);1-4H,5H2;2*1-4,6H,5H2;1H;1H3;3*1H4/i;;;;;;;;1D;;;
InChIKeyQSJVSQPIEVKBPN-ZOPHDJMJSA-N
MW1987.72 g/mol
LogP16.99
Rot. Bonds30

About 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzaldehyde;6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;bis(3-(bromomethyl)benzaldehyde);3-(bromomethyl)benzonitrile;bis(2-butoxy-8-methoxy-7H-purin-6-amine);deuterio(fluoro)methane;methane;2,2,2-trifluoroacetaldehyde

3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzaldehyde;6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;bis(3-(bromomethyl)benzaldehyde);3-(bromomethyl)benzonitrile;bis(2-butoxy-8-methoxy-7H-purin-6-amine);deuterio(fluoro)methane;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 160505862) has the molecular formula C88H113Br3F4N22O12 and a molecular weight of 1987.72 g/mol. Its IUPAC name is 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzaldehyde;6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;bis(3-(bromomethyl)benzaldehyde);3-(bromomethyl)benzonitrile;bis(2-butoxy-8-methoxy-7H-purin-6-amine);deuterio(fluoro)methane;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzaldehyde;6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;bis(3-(bromomethyl)benzaldehyde);3-(bromomethyl)benzonitrile;bis(2-butoxy-8-methoxy-7H-purin-6-amine);deuterio(fluoro)methane;methane;2,2,2-trifluoroacetaldehyde
PubChem CID160505862
Molecular FormulaC88H113Br3F4N22O12
Molecular Weight1987.72 g/mol
Exact Mass1983.65
IUPAC Name3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzaldehyde;6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;bis(3-(bromomethyl)benzaldehyde);3-(bromomethyl)benzonitrile;bis(2-butoxy-8-methoxy-7H-purin-6-amine);deuterio(fluoro)methane;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C.C.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(C=O)c3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1.CCCCOc1nc(N)c2[nH]c(OC)nc2n1.CCCCOc1nc(N)c2[nH]c(OC)nc2n1.N#Cc1cccc(CBr)c1.O=CC(F)(F)F.O=Cc1cccc(CBr)c1.O=Cc1cccc(CBr)c1.[2H]CF
InChIInChI=1S/C21H28N6O2.C17H19N5O3.2C10H15N5O2.C8H6BrN.2C8H7BrO.C2HF3O.CH3F.3CH4/c1-2-3-11-29-20-24-18(22)17-19(25-20)27(21(28)23-17)14-16-8-6-7-15(12-16)13-26-9-4-5-10-26;1-2-3-7-25-16-20-14(18)13-15(21-16)22(17(24)19-13)9-11-5-4-6-12(8-11)10-23;2*1-3-4-5-17-10-13-7(11)6-8(15-10)14-9(12-6)16-2;3*9-5-7-2-1-3-8(4-7)6-10;3-2(4,5)1-6;1-2;;;/h6-8,12H,2-5,9-11,13-14H2,1H3,(H,23,28)(H2,22,24,25);4-6,8,10H,2-3,7,9H2,1H3,(H,19,24)(H2,18,20,21);2*3-5H2,1-2H3,(H3,11,12,13,14,15);1-4H,5H2;2*1-4,6H,5H2;1H;1H3;3*1H4/i;;;;;;;;1D;;;
InChIKeyQSJVSQPIEVKBPN-ZOPHDJMJSA-N
XLogP16.99
TPSA490.83 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001987.72
LogP ≤ 516.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzaldehyde;6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;bis(3-(bromomethyl)benzaldehyde);3-(bromomethyl)benzonitrile;bis(2-butoxy-8-methoxy-7H-purin-6-amine);deuterio(fluoro)methane;methane;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

CID 157097844
CID 157097844
5-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]-2-fluorobenzonitrile;6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;5-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]-2-fluorobenzonitrile;8-bromo-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine;5-(bromomethyl)-2-fluorobenzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine
CID 157797371
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
6-amino-2-butoxy-7-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;3-[(6-amino-2-butoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine
CID 158904724
3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;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 158932483
3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzaldehyde;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;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;pyrrolidine
CID 161080345

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzaldehyde;6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;bis(3-(bromomethyl)benzaldehyde);3-(bromomethyl)benzonitrile;bis(2-butoxy-8-methoxy-7H-purin-6-amine);deuterio(fluoro)methane;methane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzaldehyde;6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;bis(3-(bromomethyl)benzaldehyde);3-(bromomethyl)benzonitrile;bis(2-butoxy-8-methoxy-7H-purin-6-amine);deuterio(fluoro)methane;methane;2,2,2-trifluoroacetaldehyde (CID 160505862) is 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzaldehyde;6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;bis(3-(bromomethyl)benzaldehyde);3-(bromomethyl)benzonitrile;bis(2-butoxy-8-methoxy-7H-purin-6-amine);deuterio(fluoro)methane;methane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzaldehyde;6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;bis(3-(bromomethyl)benzaldehyde);3-(bromomethyl)benzonitrile;bis(2-butoxy-8-methoxy-7H-purin-6-amine);deuterio(fluoro)methane;methane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzaldehyde;6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;bis(3-(bromomethyl)benzaldehyde);3-(bromomethyl)benzonitrile;bis(2-butoxy-8-methoxy-7H-purin-6-amine);deuterio(fluoro)methane;methane;2,2,2-trifluoroacetaldehyde is C.C.C.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(C=O)c3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1.CCCCOc1nc(N)c2[nH]c(OC)nc2n1.CCCCOc1nc(N)c2[nH]c(OC)nc2n1.N#Cc1cccc(CBr)c1.O=CC(F)(F)F.O=Cc1cccc(CBr)c1.O=Cc1cccc(CBr)c1.[2H]CF.
What is the InChIKey of 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzaldehyde;6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;bis(3-(bromomethyl)benzaldehyde);3-(bromomethyl)benzonitrile;bis(2-butoxy-8-methoxy-7H-purin-6-amine);deuterio(fluoro)methane;methane;2,2,2-trifluoroacetaldehyde?
The InChIKey is QSJVSQPIEVKBPN-ZOPHDJMJSA-N. The full InChI is InChI=1S/C21H28N6O2.C17H19N5O3.2C10H15N5O2.C8H6BrN.2C8H7BrO.C2HF3O.CH3F.3CH4/c1-2-3-11-29-20-24-18(22)17-19(25-20)27(21(28)23-17)14-16-8-6-7-15(12-16)13-26-9-4-5-10-26;1-2-3-7-25-16-20-14(18)13-15(21-16)22(17(24)19-13)9-11-5-4-6-12(8-11)10-23;2*1-3-4-5-17-10-13-7(11)6-8(15-10)14-9(12-6)16-2;3*9-5-7-2-1-3-8(4-7)6-10;3-2(4,5)1-6;1-2;;;/h6-8,12H,2-5,9-11,13-14H2,1H3,(H,23,28)(H2,22,24,25);4-6,8,10H,2-3,7,9H2,1H3,(H,19,24)(H2,18,20,21);2*3-5H2,1-2H3,(H3,11,12,13,14,15);1-4H,5H2;2*1-4,6H,5H2;1H;1H3;3*1H4/i;;;;;;;;1D;;;.
What are the key properties of 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzaldehyde;6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;bis(3-(bromomethyl)benzaldehyde);3-(bromomethyl)benzonitrile;bis(2-butoxy-8-methoxy-7H-purin-6-amine);deuterio(fluoro)methane;methane;2,2,2-trifluoroacetaldehyde?
3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzaldehyde;6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;bis(3-(bromomethyl)benzaldehyde);3-(bromomethyl)benzonitrile;bis(2-butoxy-8-methoxy-7H-purin-6-amine);deuterio(fluoro)methane;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1987.72 g/mol, XLogP of 16.99, 30 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzaldehyde;6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;bis(3-(bromomethyl)benzaldehyde);3-(bromomethyl)benzonitrile;bis(2-butoxy-8-methoxy-7H-purin-6-amine);deuterio(fluoro)methane;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160505862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).