8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione

C14H20N4O2S — CID 788425

IUPAC8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(S[C@@H](C)CC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H20N4O2S/c1-6-8-18-10-11(15-13(18)21-9(3)7-2)16(4)14(20)17(5)12(10)19/h6,9H,1,7-8H2,2-5H3/t9-/m0/s1
InChIKeyPUKZAEKDKXQKFO-VIFPVBQESA-N
MW308.41 g/mol
LogP1.51
Rot. Bonds5

About 8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione

8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione (PubChem CID 788425) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
PubChem CID788425
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(S[C@@H](C)CC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H20N4O2S/c1-6-8-18-10-11(15-13(18)21-9(3)7-2)16(4)14(20)17(5)12(10)19/h6,9H,1,7-8H2,2-5H3/t9-/m0/s1
InChIKeyPUKZAEKDKXQKFO-VIFPVBQESA-N
XLogP1.51
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate
CID 788442
N-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide
CID 6458625
8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788427
8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 4125212
1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione
CID 1081549
8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 6958535
8-(2-hydroxypropylsulfanyl)-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 3106067
methyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 97042242
7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16812080
8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 5021808
8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 823109
7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 2967939

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione (CID 788425) is 8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione is C=CCn1c(S[C@@H](C)CC)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
The InChIKey is PUKZAEKDKXQKFO-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-6-8-18-10-11(15-13(18)21-9(3)7-2)16(4)14(20)17(5)12(10)19/h6,9H,1,7-8H2,2-5H3/t9-/m0/s1.
What are the key properties of 8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione has a molecular weight of 308.41 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-butan-2-yl]sulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 788425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).