8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione

C24H23N7O5 — CID 136915623

IUPAC8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
SMILESCc1ccc(OC[C@H](O)Cn2c(/N=N/c3c(O)[nH]c4ccccc34)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C24H23N7O5/c1-13-7-9-15(10-8-13)36-12-14(32)11-31-19-20(30(2)24(35)27-22(19)34)26-23(31)29-28-18-16-5-3-4-6-17(16)25-21(18)33/h3-10,14,25,32-33H,11-12H2,1-2H3,(H,27,34,35)/b29-28+/t14-/m1/s1
InChIKeyFDYZKIFBTAKOJE-AIPIOJKYSA-N
MW489.49 g/mol
LogP2.77
Rot. Bonds7

About 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione

8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione (PubChem CID 136915623) has the molecular formula C24H23N7O5 and a molecular weight of 489.49 g/mol. Its IUPAC name is 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
PubChem CID136915623
Molecular FormulaC24H23N7O5
Molecular Weight489.49 g/mol
Exact Mass489.18
IUPAC Name8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
SMILESCc1ccc(OC[C@H](O)Cn2c(/N=N/c3c(O)[nH]c4ccccc34)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C24H23N7O5/c1-13-7-9-15(10-8-13)36-12-14(32)11-31-19-20(30(2)24(35)27-22(19)34)26-23(31)29-28-18-16-5-3-4-6-17(16)25-21(18)33/h3-10,14,25,32-33H,11-12H2,1-2H3,(H,27,34,35)/b29-28+/t14-/m1/s1
InChIKeyFDYZKIFBTAKOJE-AIPIOJKYSA-N
XLogP2.77
TPSA162.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione
CID 3735631
7-[(2R)-2,3-dihydroxypropyl]-8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-methylpurine-2,6-dione
CID 136765526
8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 136800879
8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 136915561
8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethylpurine-2,6-dione
CID 136793267
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
7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione
CID 99806395
8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 136793273
[7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate
CID 91901280
8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40537553
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 3814053
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 3295488

Frequently Asked Questions

What is the IUPAC name of 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione (CID 136915623) is 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione is Cc1ccc(OC[C@H](O)Cn2c(/N=N/c3c(O)[nH]c4ccccc34)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
The InChIKey is FDYZKIFBTAKOJE-AIPIOJKYSA-N. The full InChI is InChI=1S/C24H23N7O5/c1-13-7-9-15(10-8-13)36-12-14(32)11-31-19-20(30(2)24(35)27-22(19)34)26-23(31)29-28-18-16-5-3-4-6-17(16)25-21(18)33/h3-10,14,25,32-33H,11-12H2,1-2H3,(H,27,34,35)/b29-28+/t14-/m1/s1.
What are the key properties of 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione has a molecular weight of 489.49 g/mol, XLogP of 2.77, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 136915623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).