9-[(Z)-3,4-difluoropent-2-enyl]-6-[(4-nitrophenyl)methylsulfanyl]purine

C17H15F2N5O2S — CID 142815907

IUPAC9-[(Z)-3,4-difluoropent-2-enyl]-6-[(4-nitrophenyl)methylsulfanyl]purine
SMILESCC(F)/C(F)=C/Cn1cnc2c(SCc3ccc([N+](=O)[O-])cc3)ncnc21
InChIInChI=1S/C17H15F2N5O2S/c1-11(18)14(19)6-7-23-10-22-15-16(23)20-9-21-17(15)27-8-12-2-4-13(5-3-12)24(25)26/h2-6,9-11H,7-8H2,1H3/b14-6-
InChIKeyKOBMLTFSSWKKST-NSIKDUERSA-N
MW391.40 g/mol
LogP4.24
Rot. Bonds7

About 9-[(Z)-3,4-difluoropent-2-enyl]-6-[(4-nitrophenyl)methylsulfanyl]purine

9-[(Z)-3,4-difluoropent-2-enyl]-6-[(4-nitrophenyl)methylsulfanyl]purine (PubChem CID 142815907) has the molecular formula C17H15F2N5O2S and a molecular weight of 391.40 g/mol. Its IUPAC name is 9-[(Z)-3,4-difluoropent-2-enyl]-6-[(4-nitrophenyl)methylsulfanyl]purine.

Molecular Properties

Compound Name9-[(Z)-3,4-difluoropent-2-enyl]-6-[(4-nitrophenyl)methylsulfanyl]purine
PubChem CID142815907
Molecular FormulaC17H15F2N5O2S
Molecular Weight391.40 g/mol
Exact Mass391.09
IUPAC Name9-[(Z)-3,4-difluoropent-2-enyl]-6-[(4-nitrophenyl)methylsulfanyl]purine
SMILESCC(F)/C(F)=C/Cn1cnc2c(SCc3ccc([N+](=O)[O-])cc3)ncnc21
InChIInChI=1S/C17H15F2N5O2S/c1-11(18)14(19)6-7-23-10-22-15-16(23)20-9-21-17(15)27-8-12-2-4-13(5-3-12)24(25)26/h2-6,9-11H,7-8H2,1H3/b14-6-
InChIKeyKOBMLTFSSWKKST-NSIKDUERSA-N
XLogP4.24
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-[[2-(2-methoxyphenyl)phenyl]methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine
CID 11397549
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
CID 24867516
[(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 40552139
6-[(4-fluorophenyl)methylsulfanyl]-9-methylpurine
CID 11150020
6-benzylsulfanyl-9-propan-2-ylpurine
CID 71424669
(2R,3S,4R,5R)-2-methyl-5-[5-methyl-4-[(4-nitrophenyl)methylsulfanyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 171816599
3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
CID 43955309
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol
CID 46888765
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
(3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46873903
(2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6560355
1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine
CID 71740773

Frequently Asked Questions

What is the IUPAC name of 9-[(Z)-3,4-difluoropent-2-enyl]-6-[(4-nitrophenyl)methylsulfanyl]purine?
The IUPAC name of 9-[(Z)-3,4-difluoropent-2-enyl]-6-[(4-nitrophenyl)methylsulfanyl]purine (CID 142815907) is 9-[(Z)-3,4-difluoropent-2-enyl]-6-[(4-nitrophenyl)methylsulfanyl]purine.
What is the SMILES notation for 9-[(Z)-3,4-difluoropent-2-enyl]-6-[(4-nitrophenyl)methylsulfanyl]purine?
The canonical SMILES for 9-[(Z)-3,4-difluoropent-2-enyl]-6-[(4-nitrophenyl)methylsulfanyl]purine is CC(F)/C(F)=C/Cn1cnc2c(SCc3ccc([N+](=O)[O-])cc3)ncnc21.
What is the InChIKey of 9-[(Z)-3,4-difluoropent-2-enyl]-6-[(4-nitrophenyl)methylsulfanyl]purine?
The InChIKey is KOBMLTFSSWKKST-NSIKDUERSA-N. The full InChI is InChI=1S/C17H15F2N5O2S/c1-11(18)14(19)6-7-23-10-22-15-16(23)20-9-21-17(15)27-8-12-2-4-13(5-3-12)24(25)26/h2-6,9-11H,7-8H2,1H3/b14-6-.
What are the key properties of 9-[(Z)-3,4-difluoropent-2-enyl]-6-[(4-nitrophenyl)methylsulfanyl]purine?
9-[(Z)-3,4-difluoropent-2-enyl]-6-[(4-nitrophenyl)methylsulfanyl]purine has a molecular weight of 391.40 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z)-3,4-difluoropent-2-enyl]-6-[(4-nitrophenyl)methylsulfanyl]purine is sourced from PubChem (CID 142815907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).