2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfo hydrogen sulfate

C15H24N6O12S3 — CID 87839102

About 2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfo hydrogen sulfate

2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfo hydrogen sulfate (PubChem CID 87839102) has the molecular formula C15H24N6O12S3 and a molecular weight of 576.59 g/mol. Its IUPAC name is 2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfo hydrogen sulfate.

Molecular Properties

• Compound Name: 2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfo hydrogen sulfate
• PubChem CID: 87839102
• Molecular Formula: C15H24N6O12S3
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.06
• IUPAC Name: 2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfo hydrogen sulfate
• SMILES: C[S+](CCC(N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=S(=O)(O)OS(=O)(=O)O
• InChI: InChI=1S/C15H22N6O5S.H2O7S2/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;1-8(2,3)7-9(4,5)6/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);(H,1,2,3)(H,4,5,6)/t7?,8-,10-,11-,14-,27?;/m1./s1
• InChIKey: SPPUWRPUILRWPC-YZWDQNTRSA-N
• XLogP: -4.65
• TPSA: 303.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	-4.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfo hydrogen sulfate?

The IUPAC name of 2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfo hydrogen sulfate (CID 87839102) is 2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfo hydrogen sulfate.

What is the SMILES notation for 2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfo hydrogen sulfate?

The canonical SMILES for 2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfo hydrogen sulfate is C[S+](CCC(N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=S(=O)(O)OS(=O)(=O)O.

What is the InChIKey of 2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfo hydrogen sulfate?

The InChIKey is SPPUWRPUILRWPC-YZWDQNTRSA-N. The full InChI is InChI=1S/C15H22N6O5S.H2O7S2/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;1-8(2,3)7-9(4,5)6/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);(H,1,2,3)(H,4,5,6)/t7?,8-,10-,11-,14-,27?;/m1./s1.

What are the key properties of 2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfo hydrogen sulfate?

2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfo hydrogen sulfate has a molecular weight of 576.59 g/mol, XLogP of -4.65, 9 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfo hydrogen sulfate is sourced from PubChem (CID 87839102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).