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SPR719

CAT: 0931-T13326-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T13326-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1384984-18-2
Target
Others, Topoisomerase, Antibacterial
Related Pathways
Others, DNA Damage/DNA Repair, Microbiology/Virology
Bioactivity
SPR719 is an inhibitor of gyrase B, has bactericidal activity.
Smiles
CCNC(=O)Nc1nc2cc(c(F)c([C@H]3CCCO3)c2[nH]1)-c1cnc(nc1)C(C)(C)O
Molecular Formula
C21H25FN6O3
Molecular Weight
428.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Spr-719

a gyrase B inhibitor with antibacterial activity; structure in first source

CAS Number1384984-18-2
PubChem CID57524959
IUPAC Name1-ethyl-3-[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-benzimidazol-2-yl]urea
Molecular FormulaC21H25FN6O3
Molecular Weight428.5
XLogP1.1
Topological Polar Surface Area125
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity632
SMILES
CCNC(=O)NC1=NC2=C(N1)C=C(C(=C2[C@H]3CCCO3)F)C4=CN=C(N=C4)C(C)(C)O
InChI
InChI=1S/C21H25FN6O3/c1-4-23-20(29)28-19-26-13-8-12(11-9-24-18(25-10-11)21(2,3)30)16(22)15(17(13)27-19)14-6-5-7-31-14/h8-10,14,30H,4-7H2,1-3H3,(H3,23,26,27,28,29)/t14-/m1/s1
InChIKey
BKUISYCLLXCBJV-CQSZACIVSA-N
Chemical Structure
2D Structure
2D structure of Spr-719
CAS: 1384984-18-2
CID: 57524959
Formula: C21H25FN6O3
MW: 428.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.5
XLogP31.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass428.19721684
Monoisotopic Mass428.19721684
Topological Polar Surface Area125 Ų
Heavy Atom Count31
Formal Charge0
Complexity632
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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