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Bleomycin EP Impurity C

CAT: 1596-AR-B05621-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-B05621-04Size:100 Units
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CAS Number
9060-11-1
Synonyms
(2R,3S,4S,5R,6R) -2- (((2R,3S,4S,5S,6S) -2- ((1R,2S) -2- (6-Amino-2- ((S) -3-amino-1- (((S) -2,3-diamino-3-oxopropyl) amino) -3-oxopropyl) -5-methylpyrimidine-4-carboxamido) -3- (((2R,3S,4S) -5- (((2S,3R) -1- ((2- (4- ((4- (1- (4-guanidinobutyl) guanidino) butyl) carbamoyl) -[2,4'-bithiazol]-2'-yl) ethyl) amino) -3-hydroxy-1-oxobutan-2-yl) amino) -3-hydroxy-4-methyl-5-oxopentan-2-yl) amino) -1- (1H-imidazol-4-yl) -3-oxopropoxy) -4,5-dihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-3-yl) oxy) -3,5-dihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-4-yl Carbamate
Molecular Formula
C60H95N23O21S2
Molecular Weight
1538.68
API Name
Bleomycin

Chemical Information

Bleomycin B4
CAS Number9060-11-1
PubChem CID84043
IUPAC Name[2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[1-[2-[4-[4-[4-[carbamimidoyl-[4-(diaminomethylideneamino)butyl]amino]butylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
Molecular FormulaC60H95N23O21S2
Molecular Weight1538.7
XLogP-9.6
Topological Polar Surface Area801
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count33
Rotatable Bond Count43
Heavy Atom Count106
Formal Charge0
Complexity2920
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)NCCCCN(CCCCN=C(N)N)C(=N)N)O
InChI
InChI=1S/C60H95N23O21S2/c1-23-36(79-49(82-47(23)63)28(15-34(62)87)74-16-27(61)48(64)93)53(97)81-38(44(29-17-70-22-75-29)102-57-46(42(91)40(89)32(18-84)101-57)103-56-43(92)45(104-60(69)99)41(90)33(19-85)100-56)54(98)76-25(3)39(88)24(2)50(94)80-37(26(4)86)52(96)72-12-9-35-77-31(21-105-35)55-78-30(20-106-55)51(95)71-10-5-7-13-83(59(67)68)14-8-6-11-73-58(65)66/h17,20-22,24-28,32-33,37-46,56-57,74,84-86,88-92H,5-16,18-19,61H2,1-4H3,(H2,62,87)(H2,64,93)(H3,67,68)(H2,69,99)(H,70,75)(H,71,95)(H,72,96)(H,76,98)(H,80,94)(H,81,97)(H2,63,79,82)(H4,65,66,73)
InChIKey
XRKOAIXTCFOKJS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bleomycin B4
CAS: 9060-11-1
CID: 84043
Formula: C60H95N23O21S2
MW: 1538.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1538.7
XLogP3-9.6
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count33
Rotatable Bond Count43
Exact Mass1537.65142948
Monoisotopic Mass1537.65142948
Topological Polar Surface Area801 Ų
Heavy Atom Count106
Formal Charge0
Complexity2920
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
40210016-1Bleomycin Sulfate
HY-W749297Bleomycin B2
HY-146646Bleomycin A2
T6116L-01Bleomycin hydrochloride
443036Bleomycin Acid
HY-17565-01Bleomycin (sulfate)
T73606-01Bleomycin B4
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