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Aminopterin 100mg

CAT: 0628-A11787-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A11787-100Size:100 mg
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CAS Number
54-62-6

Chemical Information

Aminopterin

Aminopterin can cause developmental toxicity and female reproductive toxicity according to an independent committee of scientific and health experts.

CAS Number54-62-6
PubChem CID169371
IUPAC Name(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
Molecular FormulaC19H20N8O5
Molecular Weight440.4
XLogP-2
Topological Polar Surface Area219
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count32
Formal Charge0
Complexity674
SMILES
C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
InChIKey
TVZGACDUOSZQKY-LBPRGKRZSA-N
Chemical Structure
2D Structure
2D structure of Aminopterin
CAS: 54-62-6
CID: 169371
Formula: C19H20N8O5
MW: 440.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.4
XLogP3-2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass440.15566577
Monoisotopic Mass440.15566577
Topological Polar Surface Area219 Ų
Heavy Atom Count32
Formal Charge0
Complexity674
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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