dicopper;bis(6-chloro-9-(pyridin-2-ylmethyl)purine);tetraacetate

C30H28Cl2Cu2N10O8 — CID 139203773

IUPACdicopper;bis(6-chloro-9-(pyridin-2-ylmethyl)purine);tetraacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].Clc1ncnc2c1ncn2Cc1ccccn1.Clc1ncnc2c1ncn2Cc1ccccn1.[Cu+2].[Cu+2]
InChIInChI=1S/2C11H8ClN5.4C2H4O2.2Cu/c2*12-10-9-11(15-6-14-10)17(7-16-9)5-8-3-1-2-4-13-8;4*1-2(3)4;;/h2*1-4,6-7H,5H2;4*1H3,(H,3,4);;/q;;;;;;2*+2/p-4
InChIKeyVMUVKYSHMJDKJN-UHFFFAOYSA-J
MW854.61 g/mol
LogP-1.13
Rot. Bonds4

About dicopper;bis(6-chloro-9-(pyridin-2-ylmethyl)purine);tetraacetate

dicopper;bis(6-chloro-9-(pyridin-2-ylmethyl)purine);tetraacetate (PubChem CID 139203773) has the molecular formula C30H28Cl2Cu2N10O8 and a molecular weight of 854.61 g/mol. Its IUPAC name is dicopper;bis(6-chloro-9-(pyridin-2-ylmethyl)purine);tetraacetate.

Molecular Properties

Compound Namedicopper;bis(6-chloro-9-(pyridin-2-ylmethyl)purine);tetraacetate
PubChem CID139203773
Molecular FormulaC30H28Cl2Cu2N10O8
Molecular Weight854.61 g/mol
Exact Mass852.01
IUPAC Namedicopper;bis(6-chloro-9-(pyridin-2-ylmethyl)purine);tetraacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].Clc1ncnc2c1ncn2Cc1ccccn1.Clc1ncnc2c1ncn2Cc1ccccn1.[Cu+2].[Cu+2]
InChIInChI=1S/2C11H8ClN5.4C2H4O2.2Cu/c2*12-10-9-11(15-6-14-10)17(7-16-9)5-8-3-1-2-4-13-8;4*1-2(3)4;;/h2*1-4,6-7H,5H2;4*1H3,(H,3,4);;/q;;;;;;2*+2/p-4
InChIKeyVMUVKYSHMJDKJN-UHFFFAOYSA-J
XLogP-1.13
TPSA273.50 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.61
LogP ≤ 5-1.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Related Compounds

manganese(II)diacetatodimer
CID 139133293
manganese(III)oxoacetatodimer
CID 139133294
Dicopper;dioxidanium;bis(6-chloro-9-(pyridin-2-ylmethyl)purine);tetranitrate
CID 168354455
3-[2,6-Bis(2-methylimidazo[4,5-b]pyridin-3-yl)pyrimidin-4-yl]-2-methylimidazo[4,5-b]pyridine
CID 23399495
6-chloro-3-(6-chloropyrazin-2-yl)-3H-imidazo[4,5-c]pyridine 6-chloro-1-(6-chloropyrazin-2-yl)-1H-imidazo[4,5-c]pyridine
CID 86654317
4-[5-Chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]-3-methyl-1-pyridin-4-ylimidazo[4,5-c]pyridin-2-one
CID 118024129
2-(3-Chloroimidazo[1,2-a]pyridin-2-yl)-3,6-dimethylimidazo[4,5-c]pyridine
CID 134462980
4-Chloro-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;4-isocyano-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;methane
CID 157226731
Ethyl 4-(6-amino-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;ethyl 4-(6-chloro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;methane
CID 157843582
N-[6-chloro-4-(5-methylpyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-N-methylacetamide;7-(2,6-dichloro-4-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;ethane
CID 158009607
sodium;4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine;hydroxyazanide;methane;methyl N-[4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]carbamate;yttrium
CID 160592571
4-Chloro-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one;4-isocyano-3-[[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one
CID 160819370

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(6-chloro-9-(pyridin-2-ylmethyl)purine);tetraacetate?
The IUPAC name of dicopper;bis(6-chloro-9-(pyridin-2-ylmethyl)purine);tetraacetate (CID 139203773) is dicopper;bis(6-chloro-9-(pyridin-2-ylmethyl)purine);tetraacetate.
What is the SMILES notation for dicopper;bis(6-chloro-9-(pyridin-2-ylmethyl)purine);tetraacetate?
The canonical SMILES for dicopper;bis(6-chloro-9-(pyridin-2-ylmethyl)purine);tetraacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].Clc1ncnc2c1ncn2Cc1ccccn1.Clc1ncnc2c1ncn2Cc1ccccn1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(6-chloro-9-(pyridin-2-ylmethyl)purine);tetraacetate?
The InChIKey is VMUVKYSHMJDKJN-UHFFFAOYSA-J. The full InChI is InChI=1S/2C11H8ClN5.4C2H4O2.2Cu/c2*12-10-9-11(15-6-14-10)17(7-16-9)5-8-3-1-2-4-13-8;4*1-2(3)4;;/h2*1-4,6-7H,5H2;4*1H3,(H,3,4);;/q;;;;;;2*+2/p-4.
What are the key properties of dicopper;bis(6-chloro-9-(pyridin-2-ylmethyl)purine);tetraacetate?
dicopper;bis(6-chloro-9-(pyridin-2-ylmethyl)purine);tetraacetate has a molecular weight of 854.61 g/mol, XLogP of -1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(6-chloro-9-(pyridin-2-ylmethyl)purine);tetraacetate is sourced from PubChem (CID 139203773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).