Pyridinium,1-(2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)-, inner salt 52943-89-2 CAS NO.52943-89-2

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Product Details

Keywords

Pyridinium,1-(2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)-, inner salt
Pyridinium,1-(2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)-, inner salt
52943-89-2

Quick Details

ProName: Pyridinium,1-(2,3,6,9-tetrahydro-1,3-d...
CasNo: 52943-89-2
Molecular Formula: C12H11N5O2
Appearance: Solid
Application: Organic Chemicals
DeliveryTime: as client's demand quantity
PackAge: as requested
Port: SHANGHAI
ProductionCapacity: 100 Kilogram/Month
Purity: 99%
Storage: room temperature
Transportation: as requested
LimitNum: 1 Gram
Heavy metal: N/A
Grade: Industrial Grade

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Details

Identification and Related Records
【Name】
Pyridinium,1-(2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)-, inner salt
【Iupac name】
1,3-dimethyl-2-oxo-8-pyridin-1-ium-1-ylpurin-6-olate
【CAS Registry number】
52943-89-2
【Synonyms】
Pyridinium,1-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)-, inner salt (9CI)
【Molecular Formula】
C12H11 N5 O2 (Products with the same molecular formula)
【Molecular Weight】
258.2554
【Inchi】
InChI=1/C12H11N5O2/c1-15-9-8(10(18)16(2)12(15)19)13-11(14-9)17-6-4-3-5-7-17/h3-7H,1-2H3/p+1
【Canonical SMILES】
CN1C(=C2C(=NC(=N2)[N+]3=CC=CC=C3)N(C1=O)C)[O-]
Chemical and Physical Properties
【Computed Properties】
Molecular Weight:257.24804 [g/mol]
Molecular Formula:C12H11N5O2
XLogP3-AA:0.8
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:1
Exact Mass:257.091275
MonoIsotopic Mass:257.091275
Topological Polar Surface Area:75.2
Heavy Atom Count:19
Formal Charge:0
Complexity:516
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:3
Effective Rotor Count:1
Conformer Sampling RMSD:0.6
CID Conformer Count:2

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