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Methotrexate Impurity 15

CAT: 1299-RM-M202415-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M202415-02Size:25 mg
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CAS Number
5392-28-9
Synonyms
Pyrimidine-2,4,5,6-tetraamine sulfate
Molecular Formula
C4H8N6 H2O4S
Molecular Weight
140.15 98.08
Target Alternative Name
Methotrexate
Product Name Synonym
Pyrimidine-2,4,5,6-tetraamine sulfate

Chemical Information

Tetraaminopyrimidine sulfate

See also: 2,4,5,6-Tetraaminopyrimidine, sulfate (annotation moved to).

CAS Number5392-28-9
PubChem CID79358
IUPAC Namepyrimidine-2,4,5,6-tetramine;sulfuric acid
Molecular FormulaC4H10N6O4S
Molecular Weight238.23
Topological Polar Surface Area213
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count0
Heavy Atom Count15
Formal Charge0
Complexity186
SMILES
C1(=C(N=C(N=C1N)N)N)N.OS(=O)(=O)O
InChI
InChI=1S/C4H8N6.H2O4S/c5-1-2(6)9-4(8)10-3(1)7;1-5(2,3)4/h5H2,(H6,6,7,8,9,10);(H2,1,2,3,4)
InChIKey
MQEFDQWUCTUJCP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tetraaminopyrimidine sulfate
CAS: 5392-28-9
CID: 79358
Formula: C4H10N6O4S
MW: 238.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight238.23
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count0
Exact Mass238.04842400
Monoisotopic Mass238.04842400
Topological Polar Surface Area213 Ų
Heavy Atom Count15
Formal Charge0
Complexity186
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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