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Bleomycin B4

CAT: 0013-GTR19221763-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221763-01Size:5 mg
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Description
Bleomycin B4 (Phleomycin F) is an antitumor antibiotic used in cancer research. It is employed in both in vitro and in vivo studies to investigate its mechanism of action, which involves causing DNA strand breaks and inhibiting cell proliferation.
CAS Number
9060-11-1
Field of Research
Infectious Disease & Virology
Smiles
CC (O) C (NC (=O) C (C) C (O) C (C) NC (=O) C (NC (=O) c1nc (nc (N) c1C) C (CC (N) =O) NCC (N) C (N) =O) C (OC1OC (CO) C (O) C (O) C1OC1OC (CO) C (O) C (OC (N) =O) C1O) c1cnc[nH]1) C (=O) NCCc1nc (cs1) -c1nc (cs1) C (=O) NCCCCN (CCCCNC (N) =N) C (N) =N
Molecular Formula
C60H95N23O21S2
Molecular Weight
1538.67
Storage Conditions
-20°C
Notes
For research use only.

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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