bis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+))

C22H40N8O12Rh2+12 — CID 5150358

IUPACbis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+))
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.[H]/[O+]=C(/C)[OH2+].[H]/[O+]=C(/C)[OH2+].[H]/[O+]=C(\C)[OH2+].[H]/[O+]=C(\C)[OH2+].[Rh+2].[Rh+2]
InChIInChI=1S/2C7H8N4O2.4C2H4O2.2Rh/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;4*1-2(3)4;;/h2*3H,1-2H3,(H,8,9);4*1H3,(H,3,4);;/q;;;;;;2*+2/p+8
InChIKeyWVFYFISPVKAPBQ-UHFFFAOYSA-V
MW814.42 g/mol
LogP-5.15
Rot. Bonds

About bis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+))

bis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+)) (PubChem CID 5150358) has the molecular formula C22H40N8O12Rh2+12 and a molecular weight of 814.42 g/mol. Its IUPAC name is bis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+)).

Molecular Properties

Compound Namebis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+))
PubChem CID5150358
Molecular FormulaC22H40N8O12Rh2+12
Molecular Weight814.42 g/mol
Exact Mass814.08
IUPAC Namebis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+))
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.[H]/[O+]=C(/C)[OH2+].[H]/[O+]=C(/C)[OH2+].[H]/[O+]=C(\C)[OH2+].[H]/[O+]=C(\C)[OH2+].[Rh+2].[Rh+2]
InChIInChI=1S/2C7H8N4O2.4C2H4O2.2Rh/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;4*1-2(3)4;;/h2*3H,1-2H3,(H,8,9);4*1H3,(H,3,4);;/q;;;;;;2*+2/p+8
InChIKeyWVFYFISPVKAPBQ-UHFFFAOYSA-V
XLogP-5.15
TPSA322.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500814.42
LogP ≤ 5-5.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
CID 160576225
acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine
CID 174694484
1,3-dimethyl-7H-purine-2,6-dione;hydroxysilane;methyl acetate
CID 173336645
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;tetrahydrate
CID 157010711
(2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione
CID 54576064
sodium;1,3-dimethyl-7H-purine-2,6-dione;2-hydroxybenzoate
CID 69117889
1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione
CID 21195478
1,3-dimethyl-6-sulfinyl-7H-purin-2-one
CID 607238
1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione
CID 15297348
3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69293354
1,3-dimethyl-7H-purine-2,6-dione;2-(1H-imidazol-5-yl)ethanamine;osmium;hydrate
CID 173170169
3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid
CID 140574043

Frequently Asked Questions

What is the IUPAC name of bis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+))?
The IUPAC name of bis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+)) (CID 5150358) is bis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+)).
What is the SMILES notation for bis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+))?
The canonical SMILES for bis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+)) is Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.[H]/[O+]=C(/C)[OH2+].[H]/[O+]=C(/C)[OH2+].[H]/[O+]=C(\C)[OH2+].[H]/[O+]=C(\C)[OH2+].[Rh+2].[Rh+2].
What is the InChIKey of bis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+))?
The InChIKey is WVFYFISPVKAPBQ-UHFFFAOYSA-V. The full InChI is InChI=1S/2C7H8N4O2.4C2H4O2.2Rh/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;4*1-2(3)4;;/h2*3H,1-2H3,(H,8,9);4*1H3,(H,3,4);;/q;;;;;;2*+2/p+8.
What are the key properties of bis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+))?
bis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+)) has a molecular weight of 814.42 g/mol, XLogP of -5.15, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+)) is sourced from PubChem (CID 5150358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).