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Bleomycin EP Impurity A

CAT: 1596-AR-B05626-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-B05626-02Size:25 Units
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CAS Number
37364-66-2
Synonyms
Bleomycinic Acid; 2'- ((3S,6R,7S,8S) -1- (6-Amino-2- ((S) -3-amino-1- (((S) -2,3-diamino-3-oxopropyl) amino) -3-oxopropyl) -5-methylpyrimidin-4-yl) -3- ((R) - (((2R,3S,4R,5S,6S) -3- (((2R,3S,4S,5R,6R) -4- (carbamoyloxy) -3,5-dihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) oxy) -4,5-dihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) oxy) (1H-imidazol-4-yl) methyl) -7-hydroxy-11- ((R) -1-hydroxyethyl) -6,8-dimethyl-1,4,9,12-tetraoxo-2,5,10,13-tetraazapentadecan-15-yl) -[2,4'-bithiazole]-4-carboxylic Acid
Molecular Formula
C50H72N16O22S2
Molecular Weight
1313.3
API Name
Bleomycin

Chemical Information

Bleomycinic acid

structure

CAS Number37364-66-2
PubChem CID2410
IUPAC Name2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
Molecular FormulaC50H72N16O22S2
Molecular Weight1313.3
XLogP-10.5
Topological Polar Surface Area692
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count32
Rotatable Bond Count32
Heavy Atom Count90
Formal Charge0
Complexity2450
SMILES
CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)O)O
InChI
InChI=1S/C50H72N16O22S2/c1-15-28(63-41(66-39(15)53)20(7-26(52)70)58-8-19(51)40(54)76)44(79)65-30(36(21-9-56-14-59-21)86-49-38(34(74)32(72)24(10-67)85-49)87-48-35(75)37(88-50(55)83)33(73)25(11-68)84-48)45(80)60-17(3)31(71)16(2)42(77)64-29(18(4)69)43(78)57-6-5-27-61-22(12-89-27)46-62-23(13-90-46)47(81)82/h9,12-14,16-20,24-25,29-38,48-49,58,67-69,71-75H,5-8,10-11,51H2,1-4H3,(H2,52,70)(H2,54,76)(H2,55,83)(H,56,59)(H,57,78)(H,60,80)(H,64,77)(H,65,79)(H,81,82)(H2,53,63,66)
InChIKey
MRNLLBXPSWMYCK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bleomycinic acid
CAS: 37364-66-2
CID: 2410
Formula: C50H72N16O22S2
MW: 1313.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1313.3
XLogP3-10.5
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count32
Rotatable Bond Count32
Exact Mass1312.44485034
Monoisotopic Mass1312.44485034
Topological Polar Surface Area692 Ų
Heavy Atom Count90
Formal Charge0
Complexity2450
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count19
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
B053-50MGBleomycin
AB15942-01Bleomycin sulfate - mixture of Bleomycin A2, B2
M25042A-01Bleomycin hydrochloride
A8331-50Bleomycin Sulfate
HY-W749297Bleomycin B2
HY-17565-01Bleomycin (sulfate)
HY-146646Bleomycin A2
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443036Bleomycin Acid
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