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MBC-11 trisodium 10mg

CAT: 0628-A21925-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A21925-10Size:10 mg
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CAS Number
387877-45-4

Chemical Information

MBC-11 trisodium
CAS Number387877-45-4
PubChem CID168011763
Molecular FormulaC11H20N3NaO14P3
Molecular Weight534.20
Topological Polar Surface Area279
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity934
SMILES
CC(O)(P(=O)(O)O)P(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O.[Na]
InChI
InChI=1S/C11H20N3O14P3.Na/c1-11(18,29(19,20)21)30(22,23)28-31(24,25)26-4-5-7(15)8(16)9(27-5)14-3-2-6(12)13-10(14)17;/h2-3,5,7-9,15-16,18H,4H2,1H3,(H,22,23)(H,24,25)(H2,12,13,17)(H2,19,20,21);/t5-,7-,8+,9-,11?;/m1./s1
InChIKey
MMTNYCOGGHXEIF-UIRRGPDLSA-N
Chemical Structure
2D Structure
2D structure of MBC-11 trisodium
CAS: 387877-45-4
CID: 168011763
Formula: C11H20N3NaO14P3
MW: 534.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.20
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass534.00558260
Monoisotopic Mass534.00558260
Topological Polar Surface Area279 Ų
Heavy Atom Count32
Formal Charge0
Complexity934
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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