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7-Hydroxy Methotrexate

CAT: 1299-RM-M202407-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M202407-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5939-37-7
Synonyms
(4- (((2,4-diamino-7-hydroxypteridin-6-yl) methyl) (methyl) amino) benzoyl) -L-glutamic acid
Molecular Formula
C20H22N8O6
Molecular Weight
470.45
Target Alternative Name
Methotrexate
Product Name Synonym
(4- (((2,4-diamino-7-hydroxypteridin-6-yl) methyl) (methyl) amino) benzoyl) -L-glutamic acid

Chemical Information

7-Hydroxymethotrexate
CAS Number5939-37-7
PubChem CID5484402
IUPAC Name(2S)-2-[[4-[(2,4-diamino-7-oxo-8H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
Molecular FormulaC20H22N8O6
Molecular Weight470.4
XLogP-0.8
Topological Polar Surface Area226
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity830
SMILES
CN(CC1=NC2=C(N=C(N=C2NC1=O)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)/t11-/m0/s1
InChIKey
HODZDDDNGRLGSI-NSHDSACASA-N
Chemical Structure
2D Structure
2D structure of 7-Hydroxymethotrexate
CAS: 5939-37-7
CID: 5484402
Formula: C20H22N8O6
MW: 470.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.4
XLogP3-0.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass470.16623045
Monoisotopic Mass470.16623045
Topological Polar Surface Area226 Ų
Heavy Atom Count34
Formal Charge0
Complexity830
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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TRC-H945928-1MG7-Hydroxy Methotrexate-d3 Ammonium Salt
AR-M04447-017-Hydroxy Methotrexate-d3 Monosodium Salt
HY-W6542277-Hydroxy methotrexate-d3 (ammonium salt)
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