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3,5-Dibromofolic Acid

CAT: 0572-TRC-D426400-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D426400-1GSize:1 g
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CAS Number
2536-53-0
Synonyms
N-[4-[[(2-Amino-4-hydroxy-6-pteridinyl)methyl]amino]-3,5-dibromobenzoyl]glutamic acid; N-[4-[[(2-Amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]-3,5-dibromobenzoyl]-L-glutamic acid; Glutamic acid, N-[4-[[(2-amino-4-hydroxy-6-pteridinyl)methyl]amino]-3,5-dibromobenzoyl]- (7CI); Glutamic acid, N-[4-[[(2-amino-4-hydroxy-6-pteridinyl)methyl]amino]-3,5-dibromobenzoyl]-, L- (8CI); 3′,5′-Dibromofolic acid
Hazard Statement
No Data Available
Smiles
O=C1C=2C(NC=C(CNC3=C(Br)C=C(C(N[C@@H](CCC(O)=O)C(O)=O)=O)C=C3Br)N2)=NC(N)=N1
Molecular Formula
C19H17Br2N7O6
Molecular Weight
599.2
InChI
InChI=1S/C19H17Br2N7O6/c20-9-3-7(16(31)26-11(18(33)34)1-2-12(29)30)4-10(21)13(9)23-5-8-6-24-15-14(25-8)17(32)28-19(22)27-15/h3-4,6,11,23H,1-2,5H2,(H,26,31)(H,29,30)(H,33,34)(H3,22,24,27,28,32)/t11-/m0/s1
Additionnal Information
IUPAC name: (4-(((2-amino-4-oxo-4,8-dihydropteridin-6-yl)methyl)amino)-3,5-dibromobenzoyl)-L-glutamic acid
Shipping Conditions
Room Temperature

Chemical Information

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-3,5-dibromobenzoyl]amino]pentanedioic acid
CAS Number2536-53-0
PubChem CID135494042
IUPAC Name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-3,5-dibromobenzoyl]amino]pentanedioic acid
Molecular FormulaC19H17Br2N7O6
Molecular Weight599.2
XLogP0.3
Topological Polar Surface Area209
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity834
SMILES
C1=C(C=C(C(=C1Br)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N)Br)C(=O)NC(CCC(=O)O)C(=O)O
InChI
InChI=1S/C19H17Br2N7O6/c20-9-3-7(16(31)26-11(18(33)34)1-2-12(29)30)4-10(21)13(9)23-5-8-6-24-15-14(25-8)17(32)28-19(22)27-15/h3-4,6,11,23H,1-2,5H2,(H,26,31)(H,29,30)(H,33,34)(H3,22,24,27,28,32)
InChIKey
AVXZOFMHKKIYAL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-3,5-dibromobenzoyl]amino]pentanedioic acid
CAS: 2536-53-0
CID: 135494042
Formula: C19H17Br2N7O6
MW: 599.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight599.2
XLogP30.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass598.95866
Monoisotopic Mass596.96071
Topological Polar Surface Area209 Ų
Heavy Atom Count34
Formal Charge0
Complexity834
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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