(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]butanoic acid

C66H90N18O24S6 — CID 140761208

IUPAC(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]butanoic acid
SMILESCc1ccc(S(=O)(=O)OS(C)(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.Cc1ccc(S(=O)(=O)OS(C)(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.Cc1ccc(S(=O)(=O)OS(C)(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/3C22H30N6O8S2/c3*1-12-3-5-13(6-4-12)38(33,34)36-37(2,8-7-14(23)22(31)32)9-15-17(29)18(30)21(35-15)28-11-27-16-19(24)25-10-26-20(16)28/h3*3-6,10-11,14-15,17-18,21,29-30H,7-9,23H2,1-2H3,(H,31,32)(H2,24,25,26)/t3*14-,15+,17+,18+,21+/m000/s1
InChIKeyRQXCKVHJCNNTSH-SGQGNFMISA-N
MW1711.95 g/mol
LogP-0.32
Rot. Bonds30

About (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]butanoic acid

(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]butanoic acid (PubChem CID 140761208) has the molecular formula C66H90N18O24S6 and a molecular weight of 1711.95 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-methyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]butanoic acid
PubChem CID140761208
Molecular FormulaC66H90N18O24S6
Molecular Weight1711.95 g/mol
Exact Mass1710.47
IUPAC Name(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]butanoic acid
SMILESCc1ccc(S(=O)(=O)OS(C)(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.Cc1ccc(S(=O)(=O)OS(C)(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.Cc1ccc(S(=O)(=O)OS(C)(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/3C22H30N6O8S2/c3*1-12-3-5-13(6-4-12)38(33,34)36-37(2,8-7-14(23)22(31)32)9-15-17(29)18(30)21(35-15)28-11-27-16-19(24)25-10-26-20(16)28/h3*3-6,10-11,14-15,17-18,21,29-30H,7-9,23H2,1-2H3,(H,31,32)(H2,24,25,26)/t3*14-,15+,17+,18+,21+/m000/s1
InChIKeyRQXCKVHJCNNTSH-SGQGNFMISA-N
XLogP-0.32
TPSA678.00 Ų
H-Bond Donors15
H-Bond Acceptors39
Rotatable Bonds30
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001711.95
LogP ≤ 5-0.32
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1039

Analyze (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-4-[[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butanoic acid
CID 71365315
[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 51407469
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;4-methylbenzenesulfonic acid;sulfuric acid
CID 10258921
(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[2-(4-methylphenyl)sulfonylethyl]oxolane-3,4-diol
CID 11742821
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;hydrogen sulfate;4-methylbenzenesulfonic acid
CID 90473497
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 51360201
CID 174755300
CID 174755300
(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;sulfuric acid
CID 175102931
2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid
CID 73321362
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol
CID 133109058
(2R)-2-amino-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid
CID 140702015
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid
CID 171352566

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-methyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]butanoic acid (CID 140761208) is (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]butanoic 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-methyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]butanoic acid is Cc1ccc(S(=O)(=O)OS(C)(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.Cc1ccc(S(=O)(=O)OS(C)(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.Cc1ccc(S(=O)(=O)OS(C)(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]butanoic acid?
The InChIKey is RQXCKVHJCNNTSH-SGQGNFMISA-N. The full InChI is InChI=1S/3C22H30N6O8S2/c3*1-12-3-5-13(6-4-12)38(33,34)36-37(2,8-7-14(23)22(31)32)9-15-17(29)18(30)21(35-15)28-11-27-16-19(24)25-10-26-20(16)28/h3*3-6,10-11,14-15,17-18,21,29-30H,7-9,23H2,1-2H3,(H,31,32)(H2,24,25,26)/t3*14-,15+,17+,18+,21+/m000/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-methyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]butanoic acid?
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]butanoic acid has a molecular weight of 1711.95 g/mol, XLogP of -0.32, 30 rotatable bonds, 15 hydrogen bond donors, and 39 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-methyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]butanoic acid is sourced from PubChem (CID 140761208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).