Cas no 121053-11-0 (Coconut oil, polymer with benzoic acid, glycerol, pentaerythritol and phthalic anhydride)

Coconut oil, polymer with benzoic acid, glycerol, pentaerythritol and phthalic anhydride structure
121053-11-0 structure
Product Name:Coconut oil, polymer with benzoic acid, glycerol, pentaerythritol and phthalic anhydride
CAS No:121053-11-0
MF:C21H28N7O14P2
MW:664.433046340942
CID:226945
PubChem ID:5893
Update Time:2025-04-19

Coconut oil, polymer with benzoic acid, glycerol, pentaerythritol and phthalic anhydride Chemical and Physical Properties

Names and Identifiers

    • Coconut oil, polymer with benzoic acid, glycerol, pentaerythritol and phthalic anhydride
    • bmse000053
    • D00002
    • Spectrum_000973
    • KBioSS_001453
    • KBio2_001453
    • SR-05000001677-3
    • TXE
    • [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    • BSPBio_000722
    • IDI1_000189
    • Nicotinamide-Adenine-Dinucleotide
    • SCHEMBL14478781
    • coenzyme I
    • Enzopride
    • C00003
    • Spectrum5_001291
    • BRN 3584133
    • 151411-04-0
    • NAD cation
    • Spectrum3_000511
    • PD062453
    • nicotinamide adenine dinucleotide
    • Nicotinamide adenine dinucleotide (NAD+)
    • KBio3_001561
    • BRD-A11132253-001-01-7
    • 53-84-9
    • NAD(+)
    • Nadida [INN-Spanish]
    • beta-nicotinamide adenine dinucleotide
    • [[(2R,3S,4R,5R)-5-[(3R)-3-aminocarbonyl-3,4-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-ph osphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate
    • BAWFJGJZGIEFAR-NNYOXOHSSA-O
    • BPBio1_000796
    • KBio2_006589
    • NINDS_000189
    • DivK1c_000189
    • KBio2_004021
    • NAD
    • 65085-09-8
    • Adenosine 5'-(trihydrogen diphosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt
    • 9JM
    • SPBio_001012
    • Adenine-nicotinamide dinucleotide
    • diphosphopyridine nucleotide
    • SR-05000001677-1
    • CHEMBL3039307
    • Nadide [USAN:BAN:INN:JAN]
    • Nadide (JAN/USAN/INN)
    • [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
    • Nadidum [INN-Latin]
    • SR-05000001677
    • Nicotinamide-adenine dinucleotide
    • Pyridinium, 3-carbamoyl-1-beta-D-ribofuranosyl-, hydroxide, 5'-ester with adenosine 5'-5'-(trihydrogen pyrophosphate), inner salt
    • KBioGR_000589
    • Prestwick3_000741
    • BSPBio_002061
    • CHEBI:15846
    • Spectrum2_001056
    • Spectrum4_000065
    • KBio1_000189
    • Q26987253
    • NAJ
    • adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}
    • 121053-11-0
    • 865-05-4
    • Inchi: 1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
    • InChI Key: BAWFJGJZGIEFAR-NNYOXOHSSA-O
    • SMILES: P(=O)(O)(OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H]([N+]2C=CC=C(C(N)=O)C=2)O1)O)O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)O

Computed Properties

  • Exact Mass: 136.07356
  • Monoisotopic Mass: 664.11694759g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 8
  • Hydrogen Bond Acceptor Count: 18
  • Heavy Atom Count: 44
  • Rotatable Bond Count: 11
  • Complexity: 1130
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -5.9
  • Topological Polar Surface Area: 318?2

Experimental Properties

  • PSA: 80.92
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