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

C25H33N5O3S — CID 69450633

IUPAC8-(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
SMILESCC(C)=CCn1c(SC(C)(C)CN)nc2c1c(=O)n(CC(C)C(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C25H33N5O3S/c1-16(2)12-13-29-19-21(27-23(29)34-25(4,5)15-26)28(6)24(33)30(22(19)32)14-17(3)20(31)18-10-8-7-9-11-18/h7-12,17H,13-15,26H2,1-6H3
InChIKeyNQMGDWSZAYSUBZ-UHFFFAOYSA-N
MW483.64 g/mol
LogP3.21
Rot. Bonds9

About 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

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 (PubChem CID 69450633) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID69450633
Molecular FormulaC25H33N5O3S
Molecular Weight483.64 g/mol
Exact Mass483.23
IUPAC Name8-(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
SMILESCC(C)=CCn1c(SC(C)(C)CN)nc2c1c(=O)n(CC(C)C(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C25H33N5O3S/c1-16(2)12-13-29-19-21(27-23(29)34-25(4,5)15-26)28(6)24(33)30(22(19)32)14-17(3)20(31)18-10-8-7-9-11-18/h7-12,17H,13-15,26H2,1-6H3
InChIKeyNQMGDWSZAYSUBZ-UHFFFAOYSA-N
XLogP3.21
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione
CID 69451868
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
1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione
CID 1013499
2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid
CID 82018291
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
8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66753452
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
8-[[(1S,2R)-2-aminocyclohexyl]methoxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 11533082
2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinic acid
CID 174454845
8-(3,3a,4,5-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride
CID 66953730

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=CCn1c(SC(C)(C)CN)nc2c1c(=O)n(CC(C)C(=O)c1ccccc1)c(=O)n2C.
What is the InChIKey of 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?
The InChIKey is NQMGDWSZAYSUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-16(2)12-13-29-19-21(27-23(29)34-25(4,5)15-26)28(6)24(33)30(22(19)32)14-17(3)20(31)18-10-8-7-9-11-18/h7-12,17H,13-15,26H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 483.64 g/mol, XLogP of 3.21, 9 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-3-methyl-7-(3-methylbut-2-enyl)-1-(2-methyl-3-oxo-3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 69450633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).