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Blasticidine S hydrochloride

CAT: 0926-FB33855-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FB33855-01Size:10 mg
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CAS Number
3513-03-9
Synonyms
Blasticidin S
MDL Number
MFCD02091640
Smiles
O=C1N=C (N) C=CN1[C@H]2C=C[C@H] (NC (C[C@H] (N) CCN (C) C (N) =N) =O) [C@@H] (C (O) =O) O2.Cl
Molecular Formula
C17H26N8O5·HCl
Molecular Weight
458.9 g/mol
Controlled
No

Chemical Information

beta-D-erythro-Hex-2-enopyranuronic acid, 4-(((3S)-3-amino-5-((aminoiminomethyl)methylamino)-1-oxopentyl)amino)-1-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,2,3,4-tetradeoxy-, hydrochloride (1:1)

See also: Blasticidin S hydrochloride (annotation moved to).

CAS Number3513-03-9
PubChem CID75412545
IUPAC Name(2S,3S,6R)-3-[[(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid;hydrochloride
Molecular FormulaC17H27ClN8O5
Molecular Weight458.9
Topological Polar Surface Area213
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity795
SMILES
CN(CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N)C(=N)N.Cl
InChI
InChI=1S/C17H26N8O5.ClH/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29;/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29);1H/t9-,10-,13+,14-;/m0./s1
InChIKey
YQXYQOXRCNEATG-NMQKUDMSSA-N
Chemical Structure
2D Structure
2D structure of beta-D-erythro-Hex-2-enopyranuronic acid, 4-(((3S)-3-amino-5-((aminoiminomethyl)methylamino)-1-oxopentyl)amino)-1-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,2,3,4-tetradeoxy-, hydrochloride (1:1)
CAS: 3513-03-9
CID: 75412545
Formula: C17H27ClN8O5
MW: 458.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.9
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass458.1792937
Monoisotopic Mass458.1792937
Topological Polar Surface Area213 Ų
Heavy Atom Count31
Formal Charge0
Complexity795
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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