Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, 1,4-butanedisulfonate (salt), 1,4-butanedisulfonate (salt) (2:1:2)

C23H41N6O17S5−CAS 101020-79-5833.91 g/mol

Open in Covalent MOL file
S+H2NOO−ONNNH2NNOHHOOSOHOSOOOHOSOO−SOOOH
AlcoholCarboxylic acidEtherPrimary amineSulfonic acid

Properties

Molecular formula
C23H41N6O17S5−
Molar mass
833.91 g/mol
Exact mass
833.1132 Da
logP
-4.52Crippen estimate
Polar surface area
405.8 Ų
H-bond donors / acceptors
7 / 19
Rotatable bonds
17
Stereocentres
S, S, R, R, Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
101020-79-5
SMILES
C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=S(=O)(O)CCCCS(=O)(=O)O.O=S(=O)([O-])CCCCS(=O)(=O)O
InChIKey
PVCDYZJGZPCASW-NGKVPNEUSA-M
InChI
InChI=1S/C15H22N6O5S.2C4H10O6S2/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;2*5-11(6,7)3-1-2-4-12(8,9)10/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2*1-4H2,(H,5,6,7)(H,8,9,10)/p-1/t7-,8+,10+,11+,14+,27?;;/m0../s1

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Names and synonyms

5 names
  • Adenosine, 5′-[(3-amino-3-carboxypropyl)methylsulfonio]-5′-deoxy-, (3S)-, 1,4-butanedisulfonate (salt), 1,4-butanedisulfonate (salt) (2:1:2)
  • 1,4-Butanedisulfonic acid, ion(2-), bis[(3S)-5′-[(3-amino-3-carboxypropyl)methylsulfonio]-5′-deoxyadenosine], 1,4-butanedisulfonate (1:2) (salt)
  • 1,4-Butanedisulfonic acid, compd. with (3S)-5′-[(3-amino-3-carboxypropyl)methylsulfonio]-5′-deoxyadenosine 1,4-butanedisulfonate (salt) (2:2:1)
  • 1,4-Butanedisulfonic acid, ion(2-), bis[5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxyadenosine], 1,4-butanedisulfonate (1:2) (salt)
  • 1,4-Butanedisulfonic acid, compd. with 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxyadenosine 1,4-butanedisulfonate (salt) (2:2:1)

Work with Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, 1,4-butanedisulfonate (salt), 1,4-butanedisulfonate (salt) (2:1:2)

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.

1,4-Butanedisulfonic acid27665-39-0Free acid S-Adenosyl methionine29908-03-0Free base Disodium butane-1,4-disulfonate36589-61-4Salt S-Adenosyl-L-methionine disulfate tosylate97540-22-2Salt

Similar compounds

S-Adenosyl-L-homocysteine979-92-047 % similar Vidarabine5536-17-443 % similar Adenosine58-61-743 % similar 5′-Methylthioadenosine2457-80-943 % similar 5′-Chloro-5′-deoxyadenosine892-48-842 % similar 5′-Tosyladenosine5135-30-842 % similar Vidarabine phosphate29984-33-641 % similar Adenosine monophosphate61-19-841 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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