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

C17H22N6O4 — CID 7214291

IUPAC7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione
SMILESCCc1cccc(OC[C@H](O)Cn2c(NN)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C17H22N6O4/c1-3-10-5-4-6-12(7-10)27-9-11(24)8-23-13-14(19-16(23)21-18)22(2)17(26)20-15(13)25/h4-7,11,24H,3,8-9,18H2,1-2H3,(H,19,21)(H,20,25,26)/t11-/m1/s1
InChIKeyOPXDDQKANZUNEK-LLVKDONJSA-N
MW374.40 g/mol
LogP-0.29
Rot. Bonds7

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

7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione (PubChem CID 7214291) has the molecular formula C17H22N6O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione
PubChem CID7214291
Molecular FormulaC17H22N6O4
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione
SMILESCCc1cccc(OC[C@H](O)Cn2c(NN)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C17H22N6O4/c1-3-10-5-4-6-12(7-10)27-9-11(24)8-23-13-14(19-16(23)21-18)22(2)17(26)20-15(13)25/h4-7,11,24H,3,8-9,18H2,1-2H3,(H,19,21)(H,20,25,26)/t11-/m1/s1
InChIKeyOPXDDQKANZUNEK-LLVKDONJSA-N
XLogP-0.29
TPSA140.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 40692624
3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid
CID 30842575
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
CID 99806460
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
CID 41475528
8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 16805148
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methylpurine-2,6-dione
CID 135949625
8-hydrazinyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 7007070
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-ethylphenoxy)-3-methylpurine-2,6-dione
CID 119056763
8-[[(2R)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692701
8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692702
7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
CID 16805157

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione (CID 7214291) is 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione is CCc1cccc(OC[C@H](O)Cn2c(NN)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione?
The InChIKey is OPXDDQKANZUNEK-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22N6O4/c1-3-10-5-4-6-12(7-10)27-9-11(24)8-23-13-14(19-16(23)21-18)22(2)17(26)20-15(13)25/h4-7,11,24H,3,8-9,18H2,1-2H3,(H,19,21)(H,20,25,26)/t11-/m1/s1.
What are the key properties of 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione?
7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione has a molecular weight of 374.40 g/mol, XLogP of -0.29, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 7214291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).