Bleomycin B2

CAT: 0013-GTR19256267-01Size: 50 mgDry Ice: NoHazardous: No

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Description

Bleomycin B2 (Phleomycin D2) is an anticancer agent that targets DNA. It induces DNA strand breaks, thereby inhibiting the growth and proliferation of cancer cells. Bleomycin B2 holds promise for cancer research.

CAS Number

9060-10-0

Field of Research

Cell Biology

Smiles

[C@H] ([C@H] (NC (=O) C1=NC ([C@@H] (NC[C@@H] (C (N) =O) N) CC (N) =O) =NC (N) =C1C) C (N[C@@H] ([C@H] ([C@@H] (C (N[C@H] (C (NCCC2=NC (=CS2) C3=NC (C (NCCCCNC (=N) N) =O) =CS3) =O) [C@@H] (C) O) =O) C) O) C) =O) (O[C@H]4[C@@H] (O[C@@H]5[C@@H] (O) [C@@H] (OC (N) =O) [C@H] (O) [C@@H] (CO) O5) [C@@H] (O) [C@H] (O) [C@H] (CO) O4) C6=CN=CN6

Molecular Formula

C55H84N20O21S2

Molecular Weight

1425.51

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Bleomycin B2

bleomycin B2 has been reported in Streptomyces verticillus with data available.

CAS Number	9060-10-0
PubChem CID	5496540
IUPAC Name	[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S,4S)-5-[[(2S,3R)-1-[2-[4-[4-[4-(diaminomethylideneamino)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 Formula	C55H84N20O21S2
Molecular Weight	1425.5
XLogP	-9.3
Topological Polar Surface Area	748
Hydrogen Bond Donor Count	22
Hydrogen Bond Acceptor Count	32
Rotatable Bond Count	37
Heavy Atom Count	98
Formal Charge	0
Complexity	2680

SMILES

CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCCN=C(N)N)O

InChI

InChI=1S/C55H84N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H2,57,79)(H2,59,85)(H2,62,91)(H,63,68)(H,64,87)(H,65,88)(H,69,90)(H,73,86)(H,74,89)(H2,58,72,75)(H4,60,61,66)/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1

InChIKey

NBLHOLNNKJBEDC-XOGQCRKLSA-N

Chemical Structure

2D Structure

CAS: 9060-10-0

CID: 5496540

Formula: C55H84N20O21S2

MW: 1425.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1425.5
XLogP3	-9.3
Hydrogen Bond Donor Count	22
Hydrogen Bond Acceptor Count	32
Rotatable Bond Count	37
Exact Mass	1424.55613212
Monoisotopic Mass	1424.55613212
Topological Polar Surface Area	748 Å²
Heavy Atom Count	98
Formal Charge	0
Complexity	2680
Isotope Atom Count	0
Defined Atom Stereocenter Count	19
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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