(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid;sulfuric acid

C15H24N6O9S2 — CID 66753275

About (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid;sulfuric acid

(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid;sulfuric acid (PubChem CID 66753275) has the molecular formula C15H24N6O9S2 and a molecular weight of 496.52 g/mol. Its IUPAC name is (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid;sulfuric acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid;sulfuric acid
• PubChem CID: 66753275
• Molecular Formula: C15H24N6O9S2
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.10
• IUPAC Name: (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid;sulfuric acid
• SMILES: CSCC[C@H](NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O.O=S(=O)(O)O
• InChI: InChI=1S/C15H22N6O5S.H2O4S/c1-27-3-2-7(15(24)25)17-4-8-10(22)11(23)14(26-8)21-6-20-9-12(16)18-5-19-13(9)21;1-5(2,3)4/h5-8,10-11,14,17,22-23H,2-4H2,1H3,(H,24,25)(H2,16,18,19);(H2,1,2,3,4)/t7-,8+,10+,11+,14+;/m0./s1
• InChIKey: USRPVCOWNUBBNH-HXTWIPGBSA-N
• XLogP: -1.83
• TPSA: 243.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid;sulfuric acid?

The IUPAC name of (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid;sulfuric acid (CID 66753275) is (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid;sulfuric acid.

What is the SMILES notation for (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid;sulfuric acid?

The canonical SMILES for (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid;sulfuric acid is CSCC[C@H](NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O.O=S(=O)(O)O.

What is the InChIKey of (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid;sulfuric acid?

The InChIKey is USRPVCOWNUBBNH-HXTWIPGBSA-N. The full InChI is InChI=1S/C15H22N6O5S.H2O4S/c1-27-3-2-7(15(24)25)17-4-8-10(22)11(23)14(26-8)21-6-20-9-12(16)18-5-19-13(9)21;1-5(2,3)4/h5-8,10-11,14,17,22-23H,2-4H2,1H3,(H,24,25)(H2,16,18,19);(H2,1,2,3,4)/t7-,8+,10+,11+,14+;/m0./s1.

What are the key properties of (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid;sulfuric acid?

(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid;sulfuric acid has a molecular weight of 496.52 g/mol, XLogP of -1.83, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid;sulfuric acid is sourced from PubChem (CID 66753275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).