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

C13H18N4O2S — CID 677420

IUPAC8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione
SMILESC=C[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC
InChIInChI=1S/C13H18N4O2S/c1-5-7-17-9-10(14-13(17)20-8(3)6-2)16(4)12(19)15-11(9)18/h6,8H,2,5,7H2,1,3-4H3,(H,15,18,19)/t8-/m1/s1
InChIKeyUAPCZNHPBGRDGW-MRVPVSSYSA-N
MW294.38 g/mol
LogP1.50
Rot. Bonds5

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

8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione (PubChem CID 677420) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione
PubChem CID677420
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione
SMILESC=C[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC
InChIInChI=1S/C13H18N4O2S/c1-5-7-17-9-10(14-13(17)20-8(3)6-2)16(4)12(19)15-11(9)18/h6,8H,2,5,7H2,1,3-4H3,(H,15,18,19)/t8-/m1/s1
InChIKeyUAPCZNHPBGRDGW-MRVPVSSYSA-N
XLogP1.50
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione
CID 3109673
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 677004
ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate
CID 1004882
8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione
CID 3119980
8-[(2S)-butan-2-yl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione
CID 7000353
8-[(2R)-butan-2-yl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione
CID 7000354
8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
CID 4296096
8-(2-hydroxypropylsulfanyl)-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 3106067
8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 823109
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525
3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enylpurine-2,6-dione
CID 747121
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione?
The IUPAC name of 8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione (CID 677420) is 8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione?
The canonical SMILES for 8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione is C=C[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC.
What is the InChIKey of 8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione?
The InChIKey is UAPCZNHPBGRDGW-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-5-7-17-9-10(14-13(17)20-8(3)6-2)16(4)12(19)15-11(9)18/h6,8H,2,5,7H2,1,3-4H3,(H,15,18,19)/t8-/m1/s1.
What are the key properties of 8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione?
8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione has a molecular weight of 294.38 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 677420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).