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Hirudonucleodisulfide B

CAT: 0804-HY-N10000-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N10000-01Size:1 mg
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Description
Hirudonucleodisulfide B is a heterocyclic compound that can be found in Whitmania pigra. Hirudonucleodisulfide B shows moderately anti-anoxic activity[1].
CAS Number
1072789-38-8
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/hirudonucleodisulfide-b.html
Solubility
10 mM in DMSO
Smiles
CSC1=C(C(O)CO)SC(N2)=C1N=C(C(N3)=O)C2=NC3=O
Molecular Formula
C11H10N4O4S2
Molecular Weight
326.35
References & Citations
[1]Zheng YF, et, al. Structures of two novel heterocyclics from Whitmania pigra. Planta Med. 2008 Apr;74 (5) :562-4.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Hirudonucleodisulfide B
CAS Number1072789-38-8
PubChem CID42614050
IUPAC Name7-(1,2-dihydroxyethyl)-6-methylsulfanyl-1H-thieno[3,2-g]pteridine-2,4-dione
Molecular FormulaC11H10N4O4S2
Molecular Weight326.4
XLogP-0.6
Topological Polar Surface Area178
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity454
SMILES
CSC1=C(SC2=C1N=C3C(=N2)NC(=O)NC3=O)C(CO)O
InChI
InChI=1S/C11H10N4O4S2/c1-20-7-4-10(21-6(7)3(17)2-16)13-8-5(12-4)9(18)15-11(19)14-8/h3,16-17H,2H2,1H3,(H2,13,14,15,18,19)
InChIKey
LNVKHOHWZGZHHS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hirudonucleodisulfide B
CAS: 1072789-38-8
CID: 42614050
Formula: C11H10N4O4S2
MW: 326.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.4
XLogP3-0.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass326.01434716
Monoisotopic Mass326.01434716
Topological Polar Surface Area178 Ų
Heavy Atom Count21
Formal Charge0
Complexity454
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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