8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C18H19ClN4O2S — CID 6958535

IUPAC8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESC=C[C@@H](C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIInChI=1S/C18H19ClN4O2S/c1-5-11(2)26-17-20-15-14(16(24)22(4)18(25)21(15)3)23(17)10-12-8-6-7-9-13(12)19/h5-9,11H,1,10H2,2-4H3/t11-/m1/s1
InChIKeyYMCKZZRYBAGYJV-LLVKDONJSA-N
MW390.90 g/mol
LogP2.80
Rot. Bonds5

About 8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 6958535) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID6958535
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESC=C[C@@H](C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIInChI=1S/C18H19ClN4O2S/c1-5-11(2)26-17-20-15-14(16(24)22(4)18(25)21(15)3)23(17)10-12-8-6-7-9-13(12)19/h5-9,11H,1,10H2,2-4H3/t11-/m1/s1
InChIKeyYMCKZZRYBAGYJV-LLVKDONJSA-N
XLogP2.80
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione
CID 3775112
2-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 980539
8-(3-chlorobut-2-enylsulfanyl)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1124893
3-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanenitrile
CID 3957895
7-[(2-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 3309804
8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 987983
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 983096
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1303457
7-[(2-chlorophenyl)methyl]-8-(3,5-dimethylpiperidin-1-yl)-1,3-dimethylpurine-2,6-dione
CID 5096851
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 4589910

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 6958535) is 8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is C=C[C@@H](C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl.
What is the InChIKey of 8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is YMCKZZRYBAGYJV-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-5-11(2)26-17-20-15-14(16(24)22(4)18(25)21(15)3)23(17)10-12-8-6-7-9-13(12)19/h5-9,11H,1,10H2,2-4H3/t11-/m1/s1.
What are the key properties of 8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 390.90 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 6958535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).