Cas no 71720-41-7 (7H-Purine-7-aceticacid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, calcium salt (2:1))
71720-41-7 structure
Product Name:7H-Purine-7-aceticacid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, calcium salt (2:1)
CAS No:71720-41-7
MF:C18H18CaN8O8
MW:514.46232175827
CID:570600
PubChem ID:21149546
Update Time:2025-04-19
7H-Purine-7-aceticacid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, calcium salt (2:1) Chemical and Physical Properties
Names and Identifiers
-
- 7H-Purine-7-aceticacid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, calcium salt (2:1)
- calcium 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetate
- calcium,2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
- 7H-purine-7-acetate, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, calcium salt
- Calcium bis[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate]
- NS00091771
- 71720-41-7
- DTXSID30992323
- EINECS 275-889-3
-
- Inchi： 1S/2C9H10N4O4.Ca/c2*1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;/h2*4H,3H2,1-2H3,(H,14,15);/q;;+2/p-2
- InChI Key： GLKKXCKNQZHZHS-UHFFFAOYSA-L
- SMILES： [Ca+2].O=C1C2=C(N=CN2CC(=O)[O-])N(C)C(N1C)=O.O=C1C2=C(N=CN2CC(=O)[O-])N(C)C(N1C)=O
Computed Properties
- Exact Mass: 514.08754
- Monoisotopic Mass: 514.0873504g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 10
- Heavy Atom Count: 35
- Rotatable Bond Count: 2
- Complexity: 380
- Covalently-Bonded Unit Count: 3
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 197?2
Experimental Properties
- Boiling Point: 555.7°C at 760 mmHg
- Flash Point: 289.9°C
- PSA: 197.14
7H-Purine-7-aceticacid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, calcium salt (2:1) Related Literature
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
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Xixi Li,Nanwei Zhu,Ruohan Li,Qinpu Zhang Anal. Methods, 2020,12, 3376-3381
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
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