8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione

C19H23N5O4 — CID 99806357

IUPAC8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESC=CCOC[C@@H](O)Cn1c(Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H23N5O4/c1-4-10-28-12-14(25)11-24-15-16(22(2)19(27)23(3)17(15)26)21-18(24)20-13-8-6-5-7-9-13/h4-9,14,25H,1,10-12H2,2-3H3,(H,20,21)/t14-/m0/s1
InChIKeyBJVKTBQWIBFUGQ-AWEZNQCLSA-N
MW385.42 g/mol
LogP0.74
Rot. Bonds8

About 8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione

8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 99806357) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione
PubChem CID99806357
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESC=CCOC[C@@H](O)Cn1c(Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H23N5O4/c1-4-10-28-12-14(25)11-24-15-16(22(2)19(27)23(3)17(15)26)21-18(24)20-13-8-6-5-7-9-13/h4-9,14,25H,1,10-12H2,2-3H3,(H,20,21)/t14-/m0/s1
InChIKeyBJVKTBQWIBFUGQ-AWEZNQCLSA-N
XLogP0.74
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3159067
8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 136793273
8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione
CID 1084952
8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159073
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
[3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride
CID 110175561
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3147927
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 30842718
8-hydrazinyl-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione
CID 1402237
2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid
CID 41004024
7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 135613199

Frequently Asked Questions

What is the IUPAC name of 8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione (CID 99806357) is 8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione is C=CCOC[C@@H](O)Cn1c(Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is BJVKTBQWIBFUGQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-4-10-28-12-14(25)11-24-15-16(22(2)19(27)23(3)17(15)26)21-18(24)20-13-8-6-5-7-9-13/h4-9,14,25H,1,10-12H2,2-3H3,(H,20,21)/t14-/m0/s1.
What are the key properties of 8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione?
8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 385.42 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 99806357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).