bis(2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate);butane-1,4-disulfonate

C34H52N12O16S4-2 — CID 91669606

About bis(2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate);butane-1,4-disulfonate

bis(2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate);butane-1,4-disulfonate (PubChem CID 91669606) has the molecular formula C34H52N12O16S4-2 and a molecular weight of 1013.13 g/mol. Its IUPAC name is bis(2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate);butane-1,4-disulfonate.

Molecular Properties

• Compound Name: bis(2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate);butane-1,4-disulfonate
• PubChem CID: 91669606
• Molecular Formula: C34H52N12O16S4-2
• Molecular Weight: 1013.13 g/mol
• Exact Mass: 1012.25
• IUPAC Name: bis(2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate);butane-1,4-disulfonate
• SMILES: C[S+](CCC(N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.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-])CCCCS(=O)(=O)[O-]
• InChI: InChI=1S/2C15H22N6O5S.C4H10O6S2/c2*1-27(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;5-11(6,7)3-1-2-4-12(8,9)10/h2*5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);1-4H2,(H,5,6,7)(H,8,9,10)/p-2/t2*7?,8-,10-,11-,14-,27?;/m11./s1
• InChIKey: NWVICASORGOGDW-PECOQBPGSA-L
• XLogP: -7.66
• TPSA: 485.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.13
LogP ≤ 5	-7.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 bis(2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate);butane-1,4-disulfonate?

The IUPAC name of bis(2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate);butane-1,4-disulfonate (CID 91669606) is bis(2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate);butane-1,4-disulfonate.

What is the SMILES notation for bis(2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate);butane-1,4-disulfonate?

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

What is the InChIKey of bis(2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate);butane-1,4-disulfonate?

The InChIKey is NWVICASORGOGDW-PECOQBPGSA-L. The full InChI is InChI=1S/2C15H22N6O5S.C4H10O6S2/c2*1-27(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;5-11(6,7)3-1-2-4-12(8,9)10/h2*5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);1-4H2,(H,5,6,7)(H,8,9,10)/p-2/t2*7?,8-,10-,11-,14-,27?;/m11./s1.

What are the key properties of bis(2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate);butane-1,4-disulfonate?

bis(2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate);butane-1,4-disulfonate has a molecular weight of 1013.13 g/mol, XLogP of -7.66, 19 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate);butane-1,4-disulfonate is sourced from PubChem (CID 91669606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).