7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione

C14H14ClN7O4S — CID 18593325

IUPAC7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione
SMILESC/C(Cl)=C/Cn1c(Sc2c([N+](=O)[O-])ncn2C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H14ClN7O4S/c1-7(15)4-5-21-8-9(20(3)13(24)18-11(8)23)17-14(21)27-12-10(22(25)26)16-6-19(12)2/h4,6H,5H2,1-3H3,(H,18,23,24)/b7-4-
InChIKeyVRUAVNCFCFSCDH-DAXSKMNVSA-N
MW411.83 g/mol
LogP1.36
Rot. Bonds5

About 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione

7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione (PubChem CID 18593325) has the molecular formula C14H14ClN7O4S and a molecular weight of 411.83 g/mol. Its IUPAC name is 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione
PubChem CID18593325
Molecular FormulaC14H14ClN7O4S
Molecular Weight411.83 g/mol
Exact Mass411.05
IUPAC Name7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione
SMILESC/C(Cl)=C/Cn1c(Sc2c([N+](=O)[O-])ncn2C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H14ClN7O4S/c1-7(15)4-5-21-8-9(20(3)13(24)18-11(8)23)17-14(21)27-12-10(22(25)26)16-6-19(12)2/h4,6H,5H2,1-3H3,(H,18,23,24)/b7-4-
InChIKeyVRUAVNCFCFSCDH-DAXSKMNVSA-N
XLogP1.36
TPSA133.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.83
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione?
The IUPAC name of 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione (CID 18593325) is 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione.
What is the SMILES notation for 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione?
The canonical SMILES for 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione is C/C(Cl)=C/Cn1c(Sc2c([N+](=O)[O-])ncn2C)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione?
The InChIKey is VRUAVNCFCFSCDH-DAXSKMNVSA-N. The full InChI is InChI=1S/C14H14ClN7O4S/c1-7(15)4-5-21-8-9(20(3)13(24)18-11(8)23)17-14(21)27-12-10(22(25)26)16-6-19(12)2/h4,6H,5H2,1-3H3,(H,18,23,24)/b7-4-.
What are the key properties of 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione?
7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione has a molecular weight of 411.83 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione is sourced from PubChem (CID 18593325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).