7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C18H25N6O4+ — CID 73453182

IUPAC7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCc1cccc(OCC(O)C[N+]2=C(NN)N=C3C2C(=O)N(C)C(=O)N3C)c1
InChIInChI=1S/C18H24N6O4/c1-4-11-6-5-7-13(8-11)28-10-12(25)9-24-14-15(20-17(24)21-19)22(2)18(27)23(3)16(14)26/h5-8,12,14,25H,4,9-10,19H2,1-3H3/p+1
InChIKeyWRXVSCHKRNHSTJ-UHFFFAOYSA-O
MW389.44 g/mol
LogP-0.88
Rot. Bonds6

About 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 73453182) has the molecular formula C18H25N6O4+ and a molecular weight of 389.44 g/mol. Its IUPAC name is 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID73453182
Molecular FormulaC18H25N6O4+
Molecular Weight389.44 g/mol
Exact Mass389.19
IUPAC Name7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCc1cccc(OCC(O)C[N+]2=C(NN)N=C3C2C(=O)N(C)C(=O)N3C)c1
InChIInChI=1S/C18H24N6O4/c1-4-11-6-5-7-13(8-11)28-10-12(25)9-24-14-15(20-17(24)21-19)22(2)18(27)23(3)16(14)26/h5-8,12,14,25H,4,9-10,19H2,1-3H3/p+1
InChIKeyWRXVSCHKRNHSTJ-UHFFFAOYSA-O
XLogP-0.88
TPSA123.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78346818
7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73327638
methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
CID 73453220
2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid
CID 74526063
8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73338434
7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione
CID 7214291
8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78201587
8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78212618
1-(3-ethylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635464
(8aR)-2-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94825862
1-(3-ethylphenoxy)-3-[(4-methylpiperazin-1-yl)amino]propan-2-ol
CID 83019115
1-(3-ethylphenoxy)-3-(1,2-oxazol-5-ylmethylamino)propan-2-ol
CID 106417544

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 73453182) is 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CCc1cccc(OCC(O)C[N+]2=C(NN)N=C3C2C(=O)N(C)C(=O)N3C)c1.
What is the InChIKey of 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is WRXVSCHKRNHSTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N6O4/c1-4-11-6-5-7-13(8-11)28-10-12(25)9-24-14-15(20-17(24)21-19)22(2)18(27)23(3)16(14)26/h5-8,12,14,25H,4,9-10,19H2,1-3H3/p+1.
What are the key properties of 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 389.44 g/mol, XLogP of -0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73453182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).