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Benzyloxycarbonyl valacyclovir

CAT: 0931-T20927-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T20927-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
124832-31-1
Target
Others, HSV
Related Pathways
Others, Microbiology/Virology
Bioactivity
Benzyloxycarbonyl valacyclovir is a biochemical.
Smiles
C(OCCOC([C@@H](NC(OCC1=CC=CC=C1)=O)C(C)C)=O)N2C3=C(N=C2)C(=O)N=C(N)N3
Molecular Formula
C21H26N6O6
Molecular Weight
458.47
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[(Phenylmethoxy)carbonyl]-L-valine 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester

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CAS Number124832-31-1
PubChem CID135467921
IUPAC Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
Molecular FormulaC21H26N6O6
Molecular Weight458.5
XLogP1.3
Topological Polar Surface Area159
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count33
Formal Charge0
Complexity726
SMILES
CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C21H26N6O6/c1-13(2)15(24-21(30)33-10-14-6-4-3-5-7-14)19(29)32-9-8-31-12-27-11-23-16-17(27)25-20(22)26-18(16)28/h3-7,11,13,15H,8-10,12H2,1-2H3,(H,24,30)(H3,22,25,26,28)/t15-/m0/s1
InChIKey
ZQSUAJRZJTUOEA-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of N-[(Phenylmethoxy)carbonyl]-L-valine 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester
CAS: 124832-31-1
CID: 135467921
Formula: C21H26N6O6
MW: 458.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.5
XLogP31.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass458.19138257
Monoisotopic Mass458.19138257
Topological Polar Surface Area159 Ų
Heavy Atom Count33
Formal Charge0
Complexity726
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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