8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione

C22H25N5O3S — CID 69451868

IUPAC8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione
SMILESCC#CCn1c(SC(C)(C)CN)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C22H25N5O3S/c1-5-6-12-26-17-18(24-20(26)31-22(2,3)14-23)25(4)21(30)27(19(17)29)13-16(28)15-10-8-7-9-11-15/h7-11H,12-14,23H2,1-4H3
InChIKeyXLWNEPWEHKHGNW-UHFFFAOYSA-N
MW439.54 g/mol
LogP1.63
Rot. Bonds7

About 8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione

8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione (PubChem CID 69451868) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione
PubChem CID69451868
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione
SMILESCC#CCn1c(SC(C)(C)CN)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C22H25N5O3S/c1-5-6-12-26-17-18(24-20(26)31-22(2,3)14-23)25(4)21(30)27(19(17)29)13-16(28)15-10-8-7-9-11-15/h7-11H,12-14,23H2,1-4H3
InChIKeyXLWNEPWEHKHGNW-UHFFFAOYSA-N
XLogP1.63
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione with MolForge

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Related Compounds

8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-(2-methyl-3-oxo-3-phenylpropyl)purine-2,6-dione
CID 69450633
tert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate
CID 66753947
7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione
CID 22508576
8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione
CID 69452047
8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66753452
8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 73350649
8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride
CID 66962908
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
CID 68858300
1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione
CID 1013499
1,7-dimethyl-3-phenacyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16589490
1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
CID 1036712
8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione
CID 69452891

Frequently Asked Questions

What is the IUPAC name of 8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione?
The IUPAC name of 8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione (CID 69451868) is 8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione.
What is the SMILES notation for 8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione?
The canonical SMILES for 8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione is CC#CCn1c(SC(C)(C)CN)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.
What is the InChIKey of 8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione?
The InChIKey is XLWNEPWEHKHGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-5-6-12-26-17-18(24-20(26)31-22(2,3)14-23)25(4)21(30)27(19(17)29)13-16(28)15-10-8-7-9-11-15/h7-11H,12-14,23H2,1-4H3.
What are the key properties of 8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione?
8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione has a molecular weight of 439.54 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione is sourced from PubChem (CID 69451868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).