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Ascamycin

CAT: 0127-BUP12668-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12668-05Size:100 mg
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CAS Number
91432-48-3
Purity
=98%
Smiles
NC1=C2C(N(C=N2)[C@@H]3O[C@H](COS(NC([C@H](C)N)=O)(=O)=O)[C@@H](O)[C@H]3O)=NC(Cl)=N1

Chemical Information

Ascamycin

Ascamycin is a purine nucleoside.

CAS Number91432-48-3
PubChem CID139589314
IUPAC Name[(2R,3S,4R,5S)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate
Molecular FormulaC13H18ClN7O7S
Molecular Weight451.84
XLogP-2.4
Topological Polar Surface Area226
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity712
SMILES
C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@H](O1)N2C=NC3=C(N=C(N=C32)Cl)N)O)O)N
InChI
InChI=1S/C13H18ClN7O7S/c1-4(15)11(24)20-29(25,26)27-2-5-7(22)8(23)12(28-5)21-3-17-6-9(16)18-13(14)19-10(6)21/h3-5,7-8,12,22-23H,2,15H2,1H3,(H,20,24)(H2,16,18,19)/t4-,5+,7+,8+,12-/m0/s1
InChIKey
LZMCAAGVMFMSKC-UJYPAJPOSA-N
Chemical Structure
2D Structure
2D structure of Ascamycin
CAS: 91432-48-3
CID: 139589314
Formula: C13H18ClN7O7S
MW: 451.84
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.84
XLogP3-2.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass451.0676948
Monoisotopic Mass451.0676948
Topological Polar Surface Area226 Ų
Heavy Atom Count29
Formal Charge0
Complexity712
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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