7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione

C13H17ClN4O3S — CID 7008122

IUPAC7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione
SMILESC/C=C/Cn1c(SC[C@H](O)CCl)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H17ClN4O3S/c1-3-4-5-18-9-10(17(2)12(21)16-11(9)20)15-13(18)22-7-8(19)6-14/h3-4,8,19H,5-7H2,1-2H3,(H,16,20,21)/b4-3+/t8-/m1/s1
InChIKeyIJHFZNPXBKXENX-MPJRPATESA-N
MW344.82 g/mol
LogP0.69
Rot. Bonds6

About 7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione

7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione (PubChem CID 7008122) has the molecular formula C13H17ClN4O3S and a molecular weight of 344.82 g/mol. Its IUPAC name is 7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione
PubChem CID7008122
Molecular FormulaC13H17ClN4O3S
Molecular Weight344.82 g/mol
Exact Mass344.07
IUPAC Name7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione
SMILESC/C=C/Cn1c(SC[C@H](O)CCl)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H17ClN4O3S/c1-3-4-5-18-9-10(17(2)12(21)16-11(9)20)15-13(18)22-7-8(19)6-14/h3-4,8,19H,5-7H2,1-2H3,(H,16,20,21)/b4-3+/t8-/m1/s1
InChIKeyIJHFZNPXBKXENX-MPJRPATESA-N
XLogP0.69
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-[(E)-but-2-enyl]-8-[(2R)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione
CID 7008123
8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3117104
8-(2-hydroxypropylsulfanyl)-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 3106067
2-[8-[(2S)-2,3-dihydroxypropyl]sulfanyl-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 7007061
8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 823109
2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 6920301
8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 5310016
8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
CID 66491458
8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3107836
8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione
CID 7853100
8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1102620
3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enylpurine-2,6-dione
CID 747121

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione (CID 7008122) is 7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione is C/C=C/Cn1c(SC[C@H](O)CCl)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione?
The InChIKey is IJHFZNPXBKXENX-MPJRPATESA-N. The full InChI is InChI=1S/C13H17ClN4O3S/c1-3-4-5-18-9-10(17(2)12(21)16-11(9)20)15-13(18)22-7-8(19)6-14/h3-4,8,19H,5-7H2,1-2H3,(H,16,20,21)/b4-3+/t8-/m1/s1.
What are the key properties of 7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione?
7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione has a molecular weight of 344.82 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 7008122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).