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Demethylbleomycin A2

CAT: 0926-RBA08903-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-RBA08903-01Size:1 mg
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CAS Number
41089-03-6
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) NCCCSC) O
Molecular Formula
C54H81N17O21S3
Molecular Weight
1,400.5 g/mol
Controlled
No

Chemical Information

N1-(3-(Methylthio)propyl)bleomycinamide
CAS Number41089-03-6
PubChem CID5490229
IUPAC Name[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(1R)-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)-3-hydroxy-5-[[(2S,3R)-3-hydroxy-1-[2-[4-[4-(3-methylsulfanylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-1-oxobutan-2-yl]amino]-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 FormulaC54H81N17O21S3
Molecular Weight1400.5
XLogP-7.5
Topological Polar Surface Area709
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count32
Rotatable Bond Count36
Heavy Atom Count95
Formal Charge0
Complexity2550
SMILES
CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)NC([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)NCCCSC)O
InChI
InChI=1S/C54H81N17O21S3/c1-19-32(68-45(71-43(19)57)24(11-30(56)75)63-12-23(55)44(58)81)49(85)70-34(40(25-13-60-18-64-25)90-53-42(38(79)36(77)28(14-72)89-53)91-52-39(80)41(92-54(59)87)37(78)29(15-73)88-52)50(86)65-21(3)35(76)20(2)46(82)69-33(22(4)74)48(84)62-9-7-31-66-27(17-94-31)51-67-26(16-95-51)47(83)61-8-6-10-93-5/h13,16-18,20-24,28-29,33-42,52-53,63,72-74,76-80H,6-12,14-15,55H2,1-5H3,(H2,56,75)(H2,58,81)(H2,59,87)(H,60,64)(H,61,83)(H,62,84)(H,65,86)(H,69,82)(H,70,85)(H2,57,68,71)/t20-,21+,22+,23-,24-,28-,29+,33-,34?,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1
InChIKey
FWTQNWDTHLXHFI-UFIMUECKSA-N
Chemical Structure
2D Structure
2D structure of N1-(3-(Methylthio)propyl)bleomycinamide
CAS: 41089-03-6
CID: 5490229
Formula: C54H81N17O21S3
MW: 1400.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1400.5
XLogP3-7.5
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count32
Rotatable Bond Count36
Exact Mass1399.49550618
Monoisotopic Mass1399.49550618
Topological Polar Surface Area709 Ų
Heavy Atom Count95
Formal Charge0
Complexity2550
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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