(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid;sulfuric acid

C22H34N6O16S4 — CID 45072193

IUPAC(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid;sulfuric acid
SMILESC[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C15H22N6O5S.C7H8O3S.2H2O4S/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;1-6-2-4-7(5-3-6)11(8,9)10;2*1-5(2,3)4/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2-5H,1H3,(H,8,9,10);2*(H2,1,2,3,4)/t7-,8+,10+,11+,14+,27?;;;/m0.../s1
InChIKeyXDCFCHNAIMYBAZ-XQVUROGGSA-N
MW766.81 g/mol
LogP-3.32
Rot. Bonds8

About (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid;sulfuric acid

(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid;sulfuric acid (PubChem CID 45072193) has the molecular formula C22H34N6O16S4 and a molecular weight of 766.81 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid;sulfuric acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid;sulfuric acid
PubChem CID45072193
Molecular FormulaC22H34N6O16S4
Molecular Weight766.81 g/mol
Exact Mass766.09
IUPAC Name(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid;sulfuric acid
SMILESC[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C15H22N6O5S.C7H8O3S.2H2O4S/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;1-6-2-4-7(5-3-6)11(8,9)10;2*1-5(2,3)4/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2-5H,1H3,(H,8,9,10);2*(H2,1,2,3,4)/t7-,8+,10+,11+,14+,27?;;;/m0.../s1
InChIKeyXDCFCHNAIMYBAZ-XQVUROGGSA-N
XLogP-3.32
TPSA389.03 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.81
LogP ≤ 5-3.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid;sulfuric acid with MolForge

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Related Compounds

Adomet
CID 10153079
(S)-2-Amino-4-(((2s,3s,4r,5r)-5-(6-(3-Chlorobenzylamino)-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl)methylthio)butanoic Acid
CID 49786972
(2S)-2-azaniumyl-4-[[(2S,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate
CID 72200337
(2S,4S)-4-(((2S,3S,4R,5R)-5-(6-(2-(biphenyl-4-yl)ethylamino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methylthio)pyrrolidine-2-carboxylic acid
CID 45270528
5'-{[(3s)-3-Amino-3-Carboxypropyl][2-(1-Benzothiophen-3-Yl)ethyl]amino}-5'-Deoxyadenosine
CID 70695988
(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 10407895
(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 10573122
(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(propylsulfanylmethyl)oxolane-3,4-diol
CID 10621792
(2R,3R,4S,5S)-2-[6-(benzylamino)purin-9-yl]-5-(propan-2-ylsulfanylmethyl)oxolane-3,4-diol
CID 10788003
5'-Amino-5'-deoxyadenosine p-toluenesulfonate salt
CID 14102575
sodium 4-[3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propyl]benzenesulfonate
CID 23693654
2-amino-4-(((2S,3S,4R,5R)-3,4-dihydroxy-5-(6-(3-phenylpropylamino)-9H-purin-9-yl)-tetrahydrofuran-2-yl)methylthio)butanoic acid
CID 45267973

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid;sulfuric acid?
The IUPAC name of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid;sulfuric acid (CID 45072193) is (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid;sulfuric acid.
What is the SMILES notation for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid;sulfuric acid?
The canonical SMILES for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid;sulfuric acid is C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid;sulfuric acid?
The InChIKey is XDCFCHNAIMYBAZ-XQVUROGGSA-N. The full InChI is InChI=1S/C15H22N6O5S.C7H8O3S.2H2O4S/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;1-6-2-4-7(5-3-6)11(8,9)10;2*1-5(2,3)4/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2-5H,1H3,(H,8,9,10);2*(H2,1,2,3,4)/t7-,8+,10+,11+,14+,27?;;;/m0.../s1.
What are the key properties of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid;sulfuric acid?
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid;sulfuric acid has a molecular weight of 766.81 g/mol, XLogP of -3.32, 8 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid;sulfuric acid is sourced from PubChem (CID 45072193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).