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L-Ascorbic acid 2-phosphate

CAT: 0127-BUP20521Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
2146091-22-5
Synonyms
2-Phospho-L-ascorbic acid
Smiles
CCOC(=O)c1cc(N)cc(CN2CCOCCOCCN(Cc3cccc(n3)C(=O)OC)CCOCCOCC2)n1

Chemical Information

Macropa-NH2 diester
CAS Number2146091-22-5
PubChem CID135349080
IUPAC Nameethyl 4-amino-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
Molecular FormulaC29H43N5O8
Molecular Weight589.7
XLogP0.5
Topological Polar Surface Area148
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity746
SMILES
CCOC(=O)C1=CC(=CC(=N1)CN2CCOCCOCCN(CCOCCOCC2)CC3=NC(=CC=C3)C(=O)OC)N
InChI
InChI=1S/C29H43N5O8/c1-3-42-29(36)27-20-23(30)19-25(32-27)22-34-9-13-40-17-15-38-11-7-33(8-12-39-16-18-41-14-10-34)21-24-5-4-6-26(31-24)28(35)37-2/h4-6,19-20H,3,7-18,21-22H2,1-2H3,(H2,30,32)
InChIKey
NXIKTSBSIRKUDI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Macropa-NH2 diester
CAS: 2146091-22-5
CID: 135349080
Formula: C29H43N5O8
MW: 589.7
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight589.7
XLogP30.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Exact Mass589.31116335
Monoisotopic Mass589.31116335
Topological Polar Surface Area148 Ų
Heavy Atom Count42
Formal Charge0
Complexity746
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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