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7-Hydroxy Aminopterin

CAT: 0572-TRC-H797250-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H797250-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
97772-99-1
Synonyms
N-[4-[[(2,4-Diamino-7,8-dihydro-7-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic Acid; N-[p-[[(2,4-Diamino-7-hydroxy-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic Acid; N-[4-[[(2,4-Diamino-1,7-dihydro-7-oxo-6-pteridinyl)methyl]amino]benzoyl]- L-Glutamic Acid;
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Smiles
C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=NC3=C(NC2=O)N=C(N=C3N)N
Molecular Formula
C19H20N8O6
Molecular Weight
456.41
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

7-Hydroxy Aminopterin
CAS Number97772-99-1
PubChem CID71748806
IUPAC Name(2S)-2-[[4-[(2,4-diamino-7-oxo-8H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
Molecular FormulaC19H20N8O6
Molecular Weight456.4
XLogP-0.9
Topological Polar Surface Area235
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity799
SMILES
C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=NC3=C(N=C(N=C3NC2=O)N)N
InChI
InChI=1S/C19H20N8O6/c20-14-13-15(27-19(21)25-14)26-17(31)11(23-13)7-22-9-3-1-8(2-4-9)16(30)24-10(18(32)33)5-6-12(28)29/h1-4,10,22H,5-7H2,(H,24,30)(H,28,29)(H,32,33)(H5,20,21,25,26,27,31)/t10-/m0/s1
InChIKey
KTRAZHHNSREJAS-JTQLQIEISA-N
Chemical Structure
2D Structure
2D structure of 7-Hydroxy Aminopterin
CAS: 97772-99-1
CID: 71748806
Formula: C19H20N8O6
MW: 456.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.4
XLogP3-0.9
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass456.15058039
Monoisotopic Mass456.15058039
Topological Polar Surface Area235 Ų
Heavy Atom Count33
Formal Charge0
Complexity799
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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