dipotassium;6-chlorohexan-2-one;8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;hydride;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;3-methyl-7H-purine-2,6-dione;3-methyl-7-(trideuteriomethyl)purine-2,6-dione;oxido formate

C46H63ClK2N16O14 — CID 157284746

IUPACdipotassium;6-chlorohexan-2-one;8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;hydride;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;3-methyl-7H-purine-2,6-dione;3-methyl-7-(trideuteriomethyl)purine-2,6-dione;oxido formate
SMILESCC(=O)CCCCCl.Cn1c(=O)[nH]c(=O)c2[nH]cnc21.O=CO[O-].[2H]C([2H])([2H])n1cnc2c1c(=O)[nH]c(=O)n2C.[2H]C([2H])([2H])n1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C.[2H]c1nc2c(c(=O)n(CCCC([2H])([2H])C(=O)C([2H])([2H])[2H])c(=O)n2C)n1C([2H])([2H])[2H].[H-].[K+].[K+]
InChIInChI=1S/2C13H18N4O3.C7H8N4O2.C6H11ClO.C6H6N4O2.CH2O3.2K.H/c2*1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-6(8)4-2-3-5-7;1-10-4-3(7-2-8-4)5(11)9-6(10)12;2-1-4-3;;;/h2*8H,4-7H2,1-3H3;3H,1-2H3,(H,9,12,13);2-5H2,1H3;2H,1H3,(H,7,8)(H,9,11,12);1,3H;;;/q;;;;;;2*+1;-1/p-1/i1D3,2D3,6D2,8D;2D3;1D3;;;;;;
InChIKeyGQNPMNAMSBWKSQ-QWFOPGHLSA-M
MW1192.85 g/mol
LogP-7.16
Rot. Bonds19

About dipotassium;6-chlorohexan-2-one;8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;hydride;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;3-methyl-7H-purine-2,6-dione;3-methyl-7-(trideuteriomethyl)purine-2,6-dione;oxido formate

dipotassium;6-chlorohexan-2-one;8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;hydride;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;3-methyl-7H-purine-2,6-dione;3-methyl-7-(trideuteriomethyl)purine-2,6-dione;oxido formate (PubChem CID 157284746) has the molecular formula C46H63ClK2N16O14 and a molecular weight of 1192.85 g/mol. Its IUPAC name is dipotassium;6-chlorohexan-2-one;8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;hydride;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;3-methyl-7H-purine-2,6-dione;3-methyl-7-(trideuteriomethyl)purine-2,6-dione;oxido formate.

Molecular Properties

Compound Namedipotassium;6-chlorohexan-2-one;8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;hydride;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;3-methyl-7H-purine-2,6-dione;3-methyl-7-(trideuteriomethyl)purine-2,6-dione;oxido formate
PubChem CID157284746
Molecular FormulaC46H63ClK2N16O14
Molecular Weight1192.85 g/mol
Exact Mass1191.46
IUPAC Namedipotassium;6-chlorohexan-2-one;8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;hydride;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;3-methyl-7H-purine-2,6-dione;3-methyl-7-(trideuteriomethyl)purine-2,6-dione;oxido formate
SMILESCC(=O)CCCCCl.Cn1c(=O)[nH]c(=O)c2[nH]cnc21.O=CO[O-].[2H]C([2H])([2H])n1cnc2c1c(=O)[nH]c(=O)n2C.[2H]C([2H])([2H])n1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C.[2H]c1nc2c(c(=O)n(CCCC([2H])([2H])C(=O)C([2H])([2H])[2H])c(=O)n2C)n1C([2H])([2H])[2H].[H-].[K+].[K+]
InChIInChI=1S/2C13H18N4O3.C7H8N4O2.C6H11ClO.C6H6N4O2.CH2O3.2K.H/c2*1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-6(8)4-2-3-5-7;1-10-4-3(7-2-8-4)5(11)9-6(10)12;2-1-4-3;;;/h2*8H,4-7H2,1-3H3;3H,1-2H3,(H,9,12,13);2-5H2,1H3;2H,1H3,(H,7,8)(H,9,11,12);1,3H;;;/q;;;;;;2*+1;-1/p-1/i1D3,2D3,6D2,8D;2D3;1D3;;;;;;
InChIKeyGQNPMNAMSBWKSQ-QWFOPGHLSA-M
XLogP-7.16
TPSA380.43 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001192.85
LogP ≤ 5-7.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;6-chlorohexan-2-one;8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;hydride;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;3-methyl-7H-purine-2,6-dione;3-methyl-7-(trideuteriomethyl)purine-2,6-dione;oxido formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;6-chlorohexan-2-one;8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;hydride;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;3-methyl-7H-purine-2,6-dione;3-methyl-7-(trideuteriomethyl)purine-2,6-dione;oxido formate?
The IUPAC name of dipotassium;6-chlorohexan-2-one;8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;hydride;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;3-methyl-7H-purine-2,6-dione;3-methyl-7-(trideuteriomethyl)purine-2,6-dione;oxido formate (CID 157284746) is dipotassium;6-chlorohexan-2-one;8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;hydride;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;3-methyl-7H-purine-2,6-dione;3-methyl-7-(trideuteriomethyl)purine-2,6-dione;oxido formate.
What is the SMILES notation for dipotassium;6-chlorohexan-2-one;8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;hydride;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;3-methyl-7H-purine-2,6-dione;3-methyl-7-(trideuteriomethyl)purine-2,6-dione;oxido formate?
The canonical SMILES for dipotassium;6-chlorohexan-2-one;8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;hydride;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;3-methyl-7H-purine-2,6-dione;3-methyl-7-(trideuteriomethyl)purine-2,6-dione;oxido formate is CC(=O)CCCCCl.Cn1c(=O)[nH]c(=O)c2[nH]cnc21.O=CO[O-].[2H]C([2H])([2H])n1cnc2c1c(=O)[nH]c(=O)n2C.[2H]C([2H])([2H])n1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C.[2H]c1nc2c(c(=O)n(CCCC([2H])([2H])C(=O)C([2H])([2H])[2H])c(=O)n2C)n1C([2H])([2H])[2H].[H-].[K+].[K+].
What is the InChIKey of dipotassium;6-chlorohexan-2-one;8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;hydride;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;3-methyl-7H-purine-2,6-dione;3-methyl-7-(trideuteriomethyl)purine-2,6-dione;oxido formate?
The InChIKey is GQNPMNAMSBWKSQ-QWFOPGHLSA-M. The full InChI is InChI=1S/2C13H18N4O3.C7H8N4O2.C6H11ClO.C6H6N4O2.CH2O3.2K.H/c2*1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-6(8)4-2-3-5-7;1-10-4-3(7-2-8-4)5(11)9-6(10)12;2-1-4-3;;;/h2*8H,4-7H2,1-3H3;3H,1-2H3,(H,9,12,13);2-5H2,1H3;2H,1H3,(H,7,8)(H,9,11,12);1,3H;;;/q;;;;;;2*+1;-1/p-1/i1D3,2D3,6D2,8D;2D3;1D3;;;;;;.
What are the key properties of dipotassium;6-chlorohexan-2-one;8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;hydride;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;3-methyl-7H-purine-2,6-dione;3-methyl-7-(trideuteriomethyl)purine-2,6-dione;oxido formate?
dipotassium;6-chlorohexan-2-one;8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;hydride;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;3-methyl-7H-purine-2,6-dione;3-methyl-7-(trideuteriomethyl)purine-2,6-dione;oxido formate has a molecular weight of 1192.85 g/mol, XLogP of -7.16, 19 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;6-chlorohexan-2-one;8-deuterio-3-methyl-1-(4,4,6,6,6-pentadeuterio-5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;hydride;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione;3-methyl-7H-purine-2,6-dione;3-methyl-7-(trideuteriomethyl)purine-2,6-dione;oxido formate is sourced from PubChem (CID 157284746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).