8-chloro-1,3,7-trimethylpurine-2,6-dione;8-hydrazinyl-1,3,7-trimethylpurine-2,6-dione

C16H21ClN10O4 — CID 135379902

IUPAC8-chloro-1,3,7-trimethylpurine-2,6-dione;8-hydrazinyl-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2C)n(C)c1=O.Cn1c(=O)c2c(nc(NN)n2C)n(C)c1=O
InChIInChI=1S/C8H9ClN4O2.C8H12N6O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14;1-12-4-5(10-7(12)11-9)13(2)8(16)14(3)6(4)15/h1-3H3;9H2,1-3H3,(H,10,11)
InChIKeyWYXCTIVNQJJTAN-UHFFFAOYSA-N
MW452.86 g/mol
LogP-2.12
Rot. Bonds1

About 8-chloro-1,3,7-trimethylpurine-2,6-dione;8-hydrazinyl-1,3,7-trimethylpurine-2,6-dione

8-chloro-1,3,7-trimethylpurine-2,6-dione;8-hydrazinyl-1,3,7-trimethylpurine-2,6-dione (PubChem CID 135379902) has the molecular formula C16H21ClN10O4 and a molecular weight of 452.86 g/mol. Its IUPAC name is 8-chloro-1,3,7-trimethylpurine-2,6-dione;8-hydrazinyl-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3,7-trimethylpurine-2,6-dione;8-hydrazinyl-1,3,7-trimethylpurine-2,6-dione
PubChem CID135379902
Molecular FormulaC16H21ClN10O4
Molecular Weight452.86 g/mol
Exact Mass452.14
IUPAC Name8-chloro-1,3,7-trimethylpurine-2,6-dione;8-hydrazinyl-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2C)n(C)c1=O.Cn1c(=O)c2c(nc(NN)n2C)n(C)c1=O
InChIInChI=1S/C8H9ClN4O2.C8H12N6O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14;1-12-4-5(10-7(12)11-9)13(2)8(16)14(3)6(4)15/h1-3H3;9H2,1-3H3,(H,10,11)
InChIKeyWYXCTIVNQJJTAN-UHFFFAOYSA-N
XLogP-2.12
TPSA161.69 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.86
LogP ≤ 5-2.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

8-hydrazinyl-1,7-dimethyl-3-propan-2-ylpurine-2,6-dione
CID 82464557
7-(2-aminoethyl)-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 12506348
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
7-[(E)-3-chlorobut-2-enyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 6341383
8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 40535568
8-hydrazinyl-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 53275855
7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 3144866
8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione
CID 3048476
8-[[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 91018410
8-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 3000026
8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 3239845
(1,3,7-trimethyl-2,6-dioxopurin-8-yl)-λ2-plumbane
CID 173012606

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3,7-trimethylpurine-2,6-dione;8-hydrazinyl-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-chloro-1,3,7-trimethylpurine-2,6-dione;8-hydrazinyl-1,3,7-trimethylpurine-2,6-dione (CID 135379902) is 8-chloro-1,3,7-trimethylpurine-2,6-dione;8-hydrazinyl-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-chloro-1,3,7-trimethylpurine-2,6-dione;8-hydrazinyl-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-chloro-1,3,7-trimethylpurine-2,6-dione;8-hydrazinyl-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Cl)n2C)n(C)c1=O.Cn1c(=O)c2c(nc(NN)n2C)n(C)c1=O.
What is the InChIKey of 8-chloro-1,3,7-trimethylpurine-2,6-dione;8-hydrazinyl-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is WYXCTIVNQJJTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O2.C8H12N6O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14;1-12-4-5(10-7(12)11-9)13(2)8(16)14(3)6(4)15/h1-3H3;9H2,1-3H3,(H,10,11).
What are the key properties of 8-chloro-1,3,7-trimethylpurine-2,6-dione;8-hydrazinyl-1,3,7-trimethylpurine-2,6-dione?
8-chloro-1,3,7-trimethylpurine-2,6-dione;8-hydrazinyl-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 452.86 g/mol, XLogP of -2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3,7-trimethylpurine-2,6-dione;8-hydrazinyl-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 135379902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).