8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione

C21H23N7O5 — CID 136793273

IUPAC8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESC=CCOC[C@H](O)Cn1c(/N=N/c2c(O)[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H23N7O5/c1-4-9-33-11-12(29)10-28-16-17(26(2)21(32)27(3)19(16)31)23-20(28)25-24-15-13-7-5-6-8-14(13)22-18(15)30/h4-8,12,22,29-30H,1,9-11H2,2-3H3/b25-24+/t12-/m1/s1
InChIKeyKURGKTCAMOYPJV-ODDUIVNTSA-N
MW453.46 g/mol
LogP1.60
Rot. Bonds8

About 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione

8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 136793273) has the molecular formula C21H23N7O5 and a molecular weight of 453.46 g/mol. Its IUPAC name is 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione
PubChem CID136793273
Molecular FormulaC21H23N7O5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESC=CCOC[C@H](O)Cn1c(/N=N/c2c(O)[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H23N7O5/c1-4-9-33-11-12(29)10-28-16-17(26(2)21(32)27(3)19(16)31)23-20(28)25-24-15-13-7-5-6-8-14(13)22-18(15)30/h4-8,12,22,29-30H,1,9-11H2,2-3H3/b25-24+/t12-/m1/s1
InChIKeyKURGKTCAMOYPJV-ODDUIVNTSA-N
XLogP1.60
TPSA152.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethylpurine-2,6-dione
CID 136793267
8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 136915561
7-[(2R)-2,3-dihydroxypropyl]-8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-methylpurine-2,6-dione
CID 136765526
8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 136915623
8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 99806357
8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione
CID 3735631
8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 136755597
1-benzyl-8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-3,7-dimethylpurine-2,6-dione
CID 3432378
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
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-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3159067
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3147927

Frequently Asked Questions

What is the IUPAC name of 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione (CID 136793273) is 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione is C=CCOC[C@H](O)Cn1c(/N=N/c2c(O)[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is KURGKTCAMOYPJV-ODDUIVNTSA-N. The full InChI is InChI=1S/C21H23N7O5/c1-4-9-33-11-12(29)10-28-16-17(26(2)21(32)27(3)19(16)31)23-20(28)25-24-15-13-7-5-6-8-14(13)22-18(15)30/h4-8,12,22,29-30H,1,9-11H2,2-3H3/b25-24+/t12-/m1/s1.
What are the key properties of 8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione?
8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 453.46 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 11 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-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 136793273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).