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polyoxin L - Compound Summary (CID 100013)

structure given in first source


Drug and Chemical Information: (Total:1)         

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BioActivity Results:
Tested in BioAssays: All: 1   Inactive: 1
BioActivity Summary: This Compound   with Similar Compounds

AID: 256 Source: DTP/NCI
NCI In Vivo Anticancer Drug Screen. Data for tumor model L1210 Leukemia (intraperitoneal) in CD2F1 (CDF1) mice


Depositor-Supplied Synonyms: (Total: 8)
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Polyoxin L
Piomycin B
NSC 308001
NSC308001
LS-16349
22976-90-5
Allofuranuronic acid, 5-(2-amino-2-deoxy-L-xylonamido)-1,5-dideoxy-1-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-, 5'-carbamate, beta-D-
beta-D-Allofuranuronic acid, 5-((2-amino-5-O-(aminocarbonyl)-2-deoxy-L-xylonoyl)amino)-1,5-dideoxy-1-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-


Properties Computed from Structure:
Molecular Weight477.38012 [g/mol]
Molecular FormulaC16H23N5O12
XLogP3-AA-7.7
H-Bond Donor9
H-Bond Acceptor13
Rotatable Bond Count10
Tautomer Count12
Exact Mass477.134321
MonoIsotopic Mass477.134321
Topological Polar Surface Area284
Heavy Atom Count33
Formal Charge0
Complexity837
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count8
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[5-(2,
4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
Canonical SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)C(C(=O)O)NC(=O)C(C(C(COC(=O)N)O)O)N)O)O
InChI: InChI=1S/C16H23N5O12/c17-6(8(24)4(22)3-32-15(18)30)12(27)20-7(14(28)29)
11-9(25)10(26)13(33-11)21-2-1-5(23)19-16(21)31/h1-2,4,6-11,13,22,24-26H,
3,17H2,(H2,18,30)(H,20,27)(H,28,29)(H,19,23,31)
InChIKey: XQOJMTZGJFOLKB-UHFFFAOYSA-N


Compound Information:
CID 100013   
Create Date: 2005-03-26

Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 76 Links


Substance Information:
Substances: 6 Links

Category: [for same structure substances]
Biological Properties: 3 Links
   DiscoveryGate ( 1 )
SID 10230997 - External ID: 100013
   DTP/NCI ( 1 )
SID 454521 - External ID: 308001
   LeadScope ( 1 )
SID 49866316 - External ID: LS-16349

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 44430178 - External ID: 90369

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 4676355 - External ID: 5230985

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 677391 - External ID: 022976905
     

2D

3D
Compound ID100013
Molecular Weight477.38012 [g/mol]
Molecular FormulaC16H23N5O12
XLogP3-AA-7.7
H-Bond Donor9
H-Bond Acceptor13


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