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N-nitroso-leucovorin-2

CAT: 1299-RM-L053003-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-L053003-01Size:10 mg
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CAS Number
77314-00-2
Synonyms
(4- (((2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl) methyl) (nitroso) amino) benzoyl) -L-glutamic acid
Molecular Formula
C20H22N8O8
Molecular Weight
502.44
Target Alternative Name
Leucovorin
Product Name Synonym
(4- (((2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl) methyl) (nitroso) amino) benzoyl) -L-glutamic acid

Chemical Information

Calcium folinate Impurity 19
CAS Number77314-00-2
PubChem CID171390121
IUPAC Name(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methyl-nitrosoamino]benzoyl]amino]pentanedioic acid
Molecular FormulaC20H22N8O8
Molecular Weight502.4
XLogP-1.4
Topological Polar Surface Area236
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity990
SMILES
C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N=O
InChI
InChI=1S/C20H22N8O8/c21-20-24-16-15(18(33)25-20)27(9-29)12(7-22-16)8-28(26-36)11-3-1-10(2-4-11)17(32)23-13(19(34)35)5-6-14(30)31/h1-4,9,12-13H,5-8H2,(H,23,32)(H,30,31)(H,34,35)(H4,21,22,24,25,33)/t12?,13-/m0/s1
InChIKey
WSONKBPBZUZVOA-ABLWVSNPSA-N
Chemical Structure
2D Structure
2D structure of Calcium folinate Impurity 19
CAS: 77314-00-2
CID: 171390121
Formula: C20H22N8O8
MW: 502.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.4
XLogP3-1.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass502.15605969
Monoisotopic Mass502.15605969
Topological Polar Surface Area236 Ų
Heavy Atom Count36
Formal Charge0
Complexity990
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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