7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione

C18H16N4O5 — CID 40666106

IUPAC7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1c(O)ccc2c(Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc(=O)oc12
InChIInChI=1S/C18H16N4O5/c1-9-12(23)5-4-11-10(6-13(24)27-15(9)11)7-22-8-19-16-14(22)17(25)21(3)18(26)20(16)2/h4-6,8,23H,7H2,1-3H3
InChIKeyZGJHMRSWWYOADU-UHFFFAOYSA-N
MW368.35 g/mol
LogP0.60
Rot. Bonds2

About 7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione

7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 40666106) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is 7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID40666106
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1c(O)ccc2c(Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc(=O)oc12
InChIInChI=1S/C18H16N4O5/c1-9-12(23)5-4-11-10(6-13(24)27-15(9)11)7-22-8-19-16-14(22)17(25)21(3)18(26)20(16)2/h4-6,8,23H,7H2,1-3H3
InChIKeyZGJHMRSWWYOADU-UHFFFAOYSA-N
XLogP0.60
TPSA112.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4261016
2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
CID 18421403
7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 155548843
7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one
CID 78759375
N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
CID 55498462
4-(2,3-dihydroindol-1-ylmethyl)-7-hydroxy-8-methylchromen-2-one
CID 6215321
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 47110926
1,3-dimethyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]purine-2,6-dione
CID 154781046
7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 736493
4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 11940440
1,3-dimethyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]purine-2,6-dione
CID 18147410

Frequently Asked Questions

What is the IUPAC name of 7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione (CID 40666106) is 7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione is Cc1c(O)ccc2c(Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc(=O)oc12.
What is the InChIKey of 7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZGJHMRSWWYOADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-9-12(23)5-4-11-10(6-13(24)27-15(9)11)7-22-8-19-16-14(22)17(25)21(3)18(26)20(16)2/h4-6,8,23H,7H2,1-3H3.
What are the key properties of 7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?
7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 368.35 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 40666106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).