8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione

C18H27N5O4 — CID 6484519

IUPAC8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione
SMILESC=CCOCC(O)Cn1c(NC2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H27N5O4/c1-3-9-27-11-13(24)10-23-14-15(22(2)18(26)21-16(14)25)20-17(23)19-12-7-5-4-6-8-12/h3,12-13,24H,1,4-11H2,2H3,(H,19,20)(H,21,25,26)
InChIKeyUTDBYJQVWUCRBC-UHFFFAOYSA-N
MW377.45 g/mol
LogP0.73
Rot. Bonds8

About 8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione

8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione (PubChem CID 6484519) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is 8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione
PubChem CID6484519
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC Name8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione
SMILESC=CCOCC(O)Cn1c(NC2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H27N5O4/c1-3-9-27-11-13(24)10-23-14-15(22(2)18(26)21-16(14)25)20-17(23)19-12-7-5-4-6-8-12/h3,12-13,24H,1,4-11H2,2H3,(H,19,20)(H,21,25,26)
InChIKeyUTDBYJQVWUCRBC-UHFFFAOYSA-N
XLogP0.73
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione
CID 6484522
7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 6491972
N-cyclohexyl-2-[8-(cyclohexylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 657449
8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 980870
8-(cyclohexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983150
7-[(2R)-2,3-dihydroxypropyl]-3-methyl-8-(methylamino)purine-2,6-dione
CID 706629
7-(2,3-dihydroxypropyl)-8-hydrazinyl-3-methylpurine-2,6-dione
CID 3144865
8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 1089301
8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione
CID 3103840
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
8-hydrazinyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 7007070
8-[[(2R)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692701

Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione (CID 6484519) is 8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione is C=CCOCC(O)Cn1c(NC2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is UTDBYJQVWUCRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4/c1-3-9-27-11-13(24)10-23-14-15(22(2)18(26)21-16(14)25)20-17(23)19-12-7-5-4-6-8-12/h3,12-13,24H,1,4-11H2,2H3,(H,19,20)(H,21,25,26).
What are the key properties of 8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione?
8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 377.45 g/mol, XLogP of 0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 6484519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).