7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione

C18H24N6O4 — CID 980840

IUPAC7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
SMILESCCc1ccc(OC[C@H](O)Cn2c(NN)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H24N6O4/c1-4-11-5-7-13(8-6-11)28-10-12(25)9-24-14-15(20-17(24)21-19)22(2)18(27)23(3)16(14)26/h5-8,12,25H,4,9-10,19H2,1-3H3,(H,20,21)/t12-/m1/s1
InChIKeyZQOJSMYSZOBLDN-GFCCVEGCSA-N
MW388.43 g/mol
LogP-0.28
Rot. Bonds7

About 7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione

7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione (PubChem CID 980840) has the molecular formula C18H24N6O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is 7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
PubChem CID980840
Molecular FormulaC18H24N6O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Name7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
SMILESCCc1ccc(OC[C@H](O)Cn2c(NN)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H24N6O4/c1-4-11-5-7-13(8-6-11)28-10-12(25)9-24-14-15(20-17(24)21-19)22(2)18(27)23(3)16(14)26/h5-8,12,25H,4,9-10,19H2,1-3H3,(H,20,21)/t12-/m1/s1
InChIKeyZQOJSMYSZOBLDN-GFCCVEGCSA-N
XLogP-0.28
TPSA129.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 980683
8-(azepan-1-yl)-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3522942
7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3159067
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3137581
8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159073
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 41475913
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 41475940
8-(butylamino)-7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 41475936
8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40589118
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 4264621
7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 3144866
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione (CID 980840) is 7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione is CCc1ccc(OC[C@H](O)Cn2c(NN)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZQOJSMYSZOBLDN-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H24N6O4/c1-4-11-5-7-13(8-6-11)28-10-12(25)9-24-14-15(20-17(24)21-19)22(2)18(27)23(3)16(14)26/h5-8,12,25H,4,9-10,19H2,1-3H3,(H,20,21)/t12-/m1/s1.
What are the key properties of 7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione?
7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 388.43 g/mol, XLogP of -0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 980840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).