dipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate

C27H44K2N8O9 — CID 159654960

IUPACdipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate
SMILESO.O=CO[O-].[2H]C([2H])(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)[C@@]([2H])(C)O.[2H]c1nc2c(c(=O)n(CCCC([2H])([2H])[C@H]([2H])C)c(=O)n2C)n1C.[H-].[K+].[K+]
InChIInChI=1S/C13H20N4O3.C13H20N4O2.CH2O3.2K.H2O.H/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19;2-1-4-3;;;;/h8-9,18H,4-7H2,1-3H3;9H,4-8H2,1-3H3;1,3H;;;1H2;/q;;;2*+1;;-1/p-1/t9-;;;;;;/m1....../s1/i6D2,9D;4D,5D2,9D;;;;;/tm;4-;;;;;/m11...../s1
InChIKeyKABMNAXTMWERPZ-UADJZEIHSA-M
MW709.93 g/mol
LogP-7.27
Rot. Bonds11

About dipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate

dipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate (PubChem CID 159654960) has the molecular formula C27H44K2N8O9 and a molecular weight of 709.93 g/mol. Its IUPAC name is dipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate.

Molecular Properties

Compound Namedipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate
PubChem CID159654960
Molecular FormulaC27H44K2N8O9
Molecular Weight709.93 g/mol
Exact Mass709.29
IUPAC Namedipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate
SMILESO.O=CO[O-].[2H]C([2H])(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)[C@@]([2H])(C)O.[2H]c1nc2c(c(=O)n(CCCC([2H])([2H])[C@H]([2H])C)c(=O)n2C)n1C.[H-].[K+].[K+]
InChIInChI=1S/C13H20N4O3.C13H20N4O2.CH2O3.2K.H2O.H/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19;2-1-4-3;;;;/h8-9,18H,4-7H2,1-3H3;9H,4-8H2,1-3H3;1,3H;;;1H2;/q;;;2*+1;;-1/p-1/t9-;;;;;;/m1....../s1/i6D2,9D;4D,5D2,9D;;;;;/tm;4-;;;;;/m11...../s1
InChIKeyKABMNAXTMWERPZ-UADJZEIHSA-M
XLogP-7.27
TPSA224.73 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.93
LogP ≤ 5-7.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze dipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate with MolForge

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Related Compounds

8-deuterio-1-[(5S)-4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl]-3,7-bis(trideuteriomethyl)purine-2,6-dione
CID 51040758
8-deuterio-3,7-dimethyl-1-(4,4,5,5-tetradeuteriohexyl)purine-2,6-dione
CID 121306030
3-methyl-1-[(5R)-4,4,6,6,6-pentadeuterio-5-hydroxyhexyl]-7-(trideuteriomethyl)purine-2,6-dione
CID 56929552
8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione
CID 88854925
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione
CID 58172441
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride
CID 172653196
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871

Frequently Asked Questions

What is the IUPAC name of dipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate?
The IUPAC name of dipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate (CID 159654960) is dipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate.
What is the SMILES notation for dipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate?
The canonical SMILES for dipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate is O.O=CO[O-].[2H]C([2H])(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)[C@@]([2H])(C)O.[2H]c1nc2c(c(=O)n(CCCC([2H])([2H])[C@H]([2H])C)c(=O)n2C)n1C.[H-].[K+].[K+].
What is the InChIKey of dipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate?
The InChIKey is KABMNAXTMWERPZ-UADJZEIHSA-M. The full InChI is InChI=1S/C13H20N4O3.C13H20N4O2.CH2O3.2K.H2O.H/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19;2-1-4-3;;;;/h8-9,18H,4-7H2,1-3H3;9H,4-8H2,1-3H3;1,3H;;;1H2;/q;;;2*+1;;-1/p-1/t9-;;;;;;/m1....../s1/i6D2,9D;4D,5D2,9D;;;;;/tm;4-;;;;;/m11...../s1.
What are the key properties of dipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate?
dipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate has a molecular weight of 709.93 g/mol, XLogP of -7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuteriohexyl]purine-2,6-dione;3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxyhexyl]purine-2,6-dione;hydride;oxido formate;hydrate is sourced from PubChem (CID 159654960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).