acetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane

C41H64BrN11O12P2Si — CID 158969261

IUPACacetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane
SMILESC.C.CC#N.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CP(=O)(O)O)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CP(=O)(OC)OC)c3)c2n1.C[Si](C)(C)Br
InChIInChI=1S/C18H24N5O6P.C16H20N5O6P.C3H9BrSi.C2H3N.2CH4/c1-26-7-8-29-17-21-15(19)14-16(22-17)23(18(24)20-14)10-12-5-4-6-13(9-12)11-30(25,27-2)28-3;1-26-5-6-27-15-19-13(17)12-14(20-15)21(16(22)18-12)8-10-3-2-4-11(7-10)9-28(23,24)25;1-5(2,3)4;1-2-3;;/h4-6,9H,7-8,10-11H2,1-3H3,(H,20,24)(H2,19,21,22);2-4,7H,5-6,8-9H2,1H3,(H,18,22)(H2,17,19,20)(H2,23,24,25);1-3H3;1H3;2*1H4
InChIKeyJNPBXLWHRAOEGM-UHFFFAOYSA-N
MW1072.97 g/mol
LogP6.23
Rot. Bonds18

About acetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane

acetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane (PubChem CID 158969261) has the molecular formula C41H64BrN11O12P2Si and a molecular weight of 1072.97 g/mol. Its IUPAC name is acetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane.

Molecular Properties

Compound Nameacetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane
PubChem CID158969261
Molecular FormulaC41H64BrN11O12P2Si
Molecular Weight1072.97 g/mol
Exact Mass1071.32
IUPAC Nameacetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane
SMILESC.C.CC#N.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CP(=O)(O)O)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CP(=O)(OC)OC)c3)c2n1.C[Si](C)(C)Br
InChIInChI=1S/C18H24N5O6P.C16H20N5O6P.C3H9BrSi.C2H3N.2CH4/c1-26-7-8-29-17-21-15(19)14-16(22-17)23(18(24)20-14)10-12-5-4-6-13(9-12)11-30(25,27-2)28-3;1-26-5-6-27-15-19-13(17)12-14(20-15)21(16(22)18-12)8-10-3-2-4-11(7-10)9-28(23,24)25;1-5(2,3)4;1-2-3;;/h4-6,9H,7-8,10-11H2,1-3H3,(H,20,24)(H2,19,21,22);2-4,7H,5-6,8-9H2,1H3,(H,18,22)(H2,17,19,20)(H2,23,24,25);1-3H3;1H3;2*1H4
InChIKeyJNPBXLWHRAOEGM-UHFFFAOYSA-N
XLogP6.23
TPSA332.95 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001072.97
LogP ≤ 56.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Analyze acetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane with MolForge

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Related Compounds

[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid
CID 24898727
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 24898959
propan-2-yl 2-[[[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
CID 24900208
[2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-1-hydroxy-1-phosphorosooxyethyl] 2,2-dimethylpropanoate
CID 90813658
6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 25172452
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 11531154
[1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid
CID 68844152
6-amino-9-[[4-[(1-aminoethenylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 118428813
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
(2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 91573040

Frequently Asked Questions

What is the IUPAC name of acetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane?
The IUPAC name of acetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane (CID 158969261) is acetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane.
What is the SMILES notation for acetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane?
The canonical SMILES for acetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane is C.C.CC#N.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CP(=O)(O)O)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CP(=O)(OC)OC)c3)c2n1.C[Si](C)(C)Br.
What is the InChIKey of acetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane?
The InChIKey is JNPBXLWHRAOEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N5O6P.C16H20N5O6P.C3H9BrSi.C2H3N.2CH4/c1-26-7-8-29-17-21-15(19)14-16(22-17)23(18(24)20-14)10-12-5-4-6-13(9-12)11-30(25,27-2)28-3;1-26-5-6-27-15-19-13(17)12-14(20-15)21(16(22)18-12)8-10-3-2-4-11(7-10)9-28(23,24)25;1-5(2,3)4;1-2-3;;/h4-6,9H,7-8,10-11H2,1-3H3,(H,20,24)(H2,19,21,22);2-4,7H,5-6,8-9H2,1H3,(H,18,22)(H2,17,19,20)(H2,23,24,25);1-3H3;1H3;2*1H4.
What are the key properties of acetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane?
acetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane has a molecular weight of 1072.97 g/mol, XLogP of 6.23, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane is sourced from PubChem (CID 158969261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).