(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;sulfuric acid

C15H26N6O10S2 — CID 175102931

About (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;sulfuric acid

(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;sulfuric acid (PubChem CID 175102931) has the molecular formula C15H26N6O10S2 and a molecular weight of 514.54 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;sulfuric acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;sulfuric acid
• PubChem CID: 175102931
• Molecular Formula: C15H26N6O10S2
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.12
• IUPAC Name: (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;sulfuric acid
• SMILES: CSCC[C@H](N)C(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=S(=O)(O)O
• InChI: InChI=1S/C10H13N5O4.C5H11NO2S.H2O4S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;1-9-3-2-4(6)5(7)8;1-5(2,3)4/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);4H,2-3,6H2,1H3,(H,7,8);(H2,1,2,3,4)/t4-,6-,7-,10-;4-;/m10./s1
• InChIKey: JTSMJGFTTCIHHX-CPKMBRAWSA-N
• XLogP: -2.48
• TPSA: 277.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;sulfuric acid?

The IUPAC name of (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) is (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;sulfuric acid.

What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;sulfuric acid?

The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;sulfuric acid is CSCC[C@H](N)C(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=S(=O)(O)O.

What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;sulfuric acid?

The InChIKey is JTSMJGFTTCIHHX-CPKMBRAWSA-N. The full InChI is InChI=1S/C10H13N5O4.C5H11NO2S.H2O4S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;1-9-3-2-4(6)5(7)8;1-5(2,3)4/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);4H,2-3,6H2,1H3,(H,7,8);(H2,1,2,3,4)/t4-,6-,7-,10-;4-;/m10./s1.

What are the key properties of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;sulfuric acid?

(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;sulfuric acid has a molecular weight of 514.54 g/mol, XLogP of -2.48, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;sulfuric acid is sourced from PubChem (CID 175102931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).