chempirical

Beta-nadph tetra(cyclohexylammonium) salt

C45H82N11O17P3CAS 100929-71-31142.13 g/mol

Open in Covalent MOL file
NH2NH2NH2NH2NONH2OOPOHOOPOOHOONNNNNH2OPOOHHOHOOHHO
AlcoholAlkeneAmideEtherPhosphatePrimary amineTertiary amine

Properties

Molecular formula
C45H82N11O17P3
Molar mass
1142.13 g/mol
Exact mass
1141.5103 Da
logP
2.54Crippen estimate
Polar surface area
468.2 Ų
H-bond donors / acceptors
13 / 22
Rotatable bonds
13
Stereocentres
R, R, S, R, R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
100929-71-3
SMILES
C1CCC(CC1)N.C1CCC(CC1)N.C1CCC(CC1)N.C1CCC(CC1)N.C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O
InChIKey
PTKRUDMLGIIORX-ITGWJZMWSA-N
InChI
InChI=1S/C21H30N7O17P3.4C6H13N/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32;4*7-6-4-2-1-3-5-6/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35);4*6H,1-5,7H2/t10-,11-,13-,14-,15-,16-,20-,21-;;;;/m1..../s1

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Names and synonyms

1 names
  • NADPH tetracyclohexanamine

Work with Beta-nadph tetra(cyclohexylammonium) salt

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Cyclohexylamine108-91-8Free base Cyclohexylamine hydrochloride4998-76-9Salt Cyclohexylammonium bromide26227-54-3Salt 2-(Phosphonooxy)acrylic acid compound with cyclohexylamine (1:3)35556-70-8Salt Cyclohexylammonium phosphoenolpyruvate10526-80-4Salt Phenolphthalein monophosphate bis(cyclohexylammonium) salt14815-59-9Salt Sodium adenosine 5′-(trihydrogen diphosphate) 2′-(dihydrogen phosphate) P′→5′-ester with 1,4-dihydro-1-β-D-ribofuranosyl-3-pyridinecarboxamide (4:1)2646-71-1Salt 5-Bromo-6-chloro-3-indolyl-D-glucuronide cyclohexylammonium salt144110-43-0Salt Dansyl-dl-aspartic acid di(cyclohexylamm102783-64-2Salt L-Alanine, N-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]-, compd. with cyclohexanamine (1:1)53332-27-7Salt L-Ornithine, N5-[imino[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]methyl]-N2-[(phenylmethoxy)carbonyl]-, compd. with cyclohexanamine (1:1)80745-09-1Salt Phosphoric acid, mono(4-nitrophenyl) ester, compd. with cyclohexanamine (1:2)52483-84-8Salt

Similar compounds

Disodium NADH606-68-864 % similar 5′-ATP56-65-556 % similar Nicotinamide hypoxanthine dinucleotide phosphate reduced tetrasodium salt42934-87-256 % similar Adenosine diphosphate58-64-055 % similar Nicotinamide adenine dinucleotide phosphate53-59-850 % similar Cyclic adenosine monophosphate60-92-447 % similar Vidarabine phosphate29984-33-647 % similar Adenosine monophosphate61-19-847 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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