silver;9-benzyl-N-methoxypurin-6-amine;(Z)-9-benzyl-N-methoxy-1H-purin-6-imine;hexafluorophosphate;hydrate

C26H28AgF6N10O3P — CID 139146039

IUPACsilver;9-benzyl-N-methoxypurin-6-amine;(Z)-9-benzyl-N-methoxy-1H-purin-6-imine;hexafluorophosphate;hydrate
SMILESCO/N=c1/[nH]cnc2c1ncn2Cc1ccccc1.CONc1ncnc2c1ncn2Cc1ccccc1.F[P-](F)(F)(F)(F)F.O.[Ag+]
InChIInChI=1S/2C13H13N5O.Ag.F6P.H2O/c2*1-19-17-12-11-13(15-8-14-12)18(9-16-11)7-10-5-3-2-4-6-10;;1-7(2,3,4,5)6;/h2*2-6,8-9H,7H2,1H3,(H,14,15,17);;;1H2/q;;+1;-1;
InChIKeyCOHCCFCEJLSTKA-UHFFFAOYSA-N
MW781.41 g/mol
LogP5.67
Rot. Bonds7

About silver;9-benzyl-N-methoxypurin-6-amine;(Z)-9-benzyl-N-methoxy-1H-purin-6-imine;hexafluorophosphate;hydrate

silver;9-benzyl-N-methoxypurin-6-amine;(Z)-9-benzyl-N-methoxy-1H-purin-6-imine;hexafluorophosphate;hydrate (PubChem CID 139146039) has the molecular formula C26H28AgF6N10O3P and a molecular weight of 781.41 g/mol. Its IUPAC name is silver;9-benzyl-N-methoxypurin-6-amine;(Z)-9-benzyl-N-methoxy-1H-purin-6-imine;hexafluorophosphate;hydrate.

Molecular Properties

Compound Namesilver;9-benzyl-N-methoxypurin-6-amine;(Z)-9-benzyl-N-methoxy-1H-purin-6-imine;hexafluorophosphate;hydrate
PubChem CID139146039
Molecular FormulaC26H28AgF6N10O3P
Molecular Weight781.41 g/mol
Exact Mass780.10
IUPAC Namesilver;9-benzyl-N-methoxypurin-6-amine;(Z)-9-benzyl-N-methoxy-1H-purin-6-imine;hexafluorophosphate;hydrate
SMILESCO/N=c1/[nH]cnc2c1ncn2Cc1ccccc1.CONc1ncnc2c1ncn2Cc1ccccc1.F[P-](F)(F)(F)(F)F.O.[Ag+]
InChIInChI=1S/2C13H13N5O.Ag.F6P.H2O/c2*1-19-17-12-11-13(15-8-14-12)18(9-16-11)7-10-5-3-2-4-6-10;;1-7(2,3,4,5)6;/h2*2-6,8-9H,7H2,1H3,(H,14,15,17);;;1H2/q;;+1;-1;
InChIKeyCOHCCFCEJLSTKA-UHFFFAOYSA-N
XLogP5.67
TPSA164.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.41
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Olomoucine
CID 4592
2-((6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl)amino)ethan-1-ol
CID 6610355
2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine
CID 3543
9-Isopropyl-N-[3-(trifluoromethyl)benzyl]-9H-purin-6-amine
CID 49830252
Bohemine
CID 2422
[(2R)-1-[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]pyrrolidin-2-yl]methanol
CID 6538915
(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol
CID 6538924
(2S)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol
CID 6538925
4-[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]but-3-yn-1-ol
CID 6538936
C2-substituted purine deriv. 4
CID 6538956
9-benzyl-6-{[(4-fluorophenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24776564
9-benzyl-6-(cyclohexylamino)-9H-purine-2-carbonitrile
CID 24776927

Frequently Asked Questions

What is the IUPAC name of silver;9-benzyl-N-methoxypurin-6-amine;(Z)-9-benzyl-N-methoxy-1H-purin-6-imine;hexafluorophosphate;hydrate?
The IUPAC name of silver;9-benzyl-N-methoxypurin-6-amine;(Z)-9-benzyl-N-methoxy-1H-purin-6-imine;hexafluorophosphate;hydrate (CID 139146039) is silver;9-benzyl-N-methoxypurin-6-amine;(Z)-9-benzyl-N-methoxy-1H-purin-6-imine;hexafluorophosphate;hydrate.
What is the SMILES notation for silver;9-benzyl-N-methoxypurin-6-amine;(Z)-9-benzyl-N-methoxy-1H-purin-6-imine;hexafluorophosphate;hydrate?
The canonical SMILES for silver;9-benzyl-N-methoxypurin-6-amine;(Z)-9-benzyl-N-methoxy-1H-purin-6-imine;hexafluorophosphate;hydrate is CO/N=c1/[nH]cnc2c1ncn2Cc1ccccc1.CONc1ncnc2c1ncn2Cc1ccccc1.F[P-](F)(F)(F)(F)F.O.[Ag+].
What is the InChIKey of silver;9-benzyl-N-methoxypurin-6-amine;(Z)-9-benzyl-N-methoxy-1H-purin-6-imine;hexafluorophosphate;hydrate?
The InChIKey is COHCCFCEJLSTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H13N5O.Ag.F6P.H2O/c2*1-19-17-12-11-13(15-8-14-12)18(9-16-11)7-10-5-3-2-4-6-10;;1-7(2,3,4,5)6;/h2*2-6,8-9H,7H2,1H3,(H,14,15,17);;;1H2/q;;+1;-1;.
What are the key properties of silver;9-benzyl-N-methoxypurin-6-amine;(Z)-9-benzyl-N-methoxy-1H-purin-6-imine;hexafluorophosphate;hydrate?
silver;9-benzyl-N-methoxypurin-6-amine;(Z)-9-benzyl-N-methoxy-1H-purin-6-imine;hexafluorophosphate;hydrate has a molecular weight of 781.41 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for silver;9-benzyl-N-methoxypurin-6-amine;(Z)-9-benzyl-N-methoxy-1H-purin-6-imine;hexafluorophosphate;hydrate is sourced from PubChem (CID 139146039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).