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Methotrexate tetraglutamate

CAT: 0926-FM57710-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FM57710-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
73610-81-8
Smiles
CN (CC1=CN=C2C (=N1) C (=NC (=N2) N) N) C3=CC=C (C=C3) C (=O) N[C@@H] (CCC (=O) N[C@@H] (CCC (=O) N[C@@H] (CCC (=O) N[C@@H] (CCC (=O) O) C (=O) O) C (=O) O) C (=O) O) C (=O) O
Molecular Formula
C35H43N11O14
Molecular Weight
841.78 g/mol
Controlled
No

Chemical Information

L-Glutamic acid, N-(N-(N-(N-(4-(((2,4-diamino-6-pteridinyl)methyl)-methylamino)benzoyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-
CAS Number73610-81-8
PubChem CID456145
IUPAC Name(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
Molecular FormulaC35H43N11O14
Molecular Weight841.8
XLogP-4.1
Topological Polar Surface Area410
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count21
Rotatable Bond Count24
Heavy Atom Count60
Formal Charge0
Complexity1560
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C35H43N11O14/c1-46(15-17-14-38-29-27(39-17)28(36)44-35(37)45-29)18-4-2-16(3-5-18)30(52)43-22(34(59)60)8-12-25(49)41-20(32(55)56)6-10-23(47)40-19(31(53)54)7-11-24(48)42-21(33(57)58)9-13-26(50)51/h2-5,14,19-22H,6-13,15H2,1H3,(H,40,47)(H,41,49)(H,42,48)(H,43,52)(H,50,51)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H4,36,37,38,44,45)/t19-,20-,21-,22-/m0/s1
InChIKey
UORBZCNWEGKEOP-CMOCDZPBSA-N
Chemical Structure
2D Structure
2D structure of L-Glutamic acid, N-(N-(N-(N-(4-(((2,4-diamino-6-pteridinyl)methyl)-methylamino)benzoyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-
CAS: 73610-81-8
CID: 456145
Formula: C35H43N11O14
MW: 841.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight841.8
XLogP3-4.1
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count21
Rotatable Bond Count24
Exact Mass841.29909509
Monoisotopic Mass841.29909509
Topological Polar Surface Area410 Ų
Heavy Atom Count60
Formal Charge0
Complexity1560
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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