[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3S)-3-amino-5-methylsulfanyl-2-oxopentane-1-sulfonate

C16H24N6O7S2 — CID 160766176

About [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3S)-3-amino-5-methylsulfanyl-2-oxopentane-1-sulfonate

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3S)-3-amino-5-methylsulfanyl-2-oxopentane-1-sulfonate (PubChem CID 160766176) has the molecular formula C16H24N6O7S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3S)-3-amino-5-methylsulfanyl-2-oxopentane-1-sulfonate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3S)-3-amino-5-methylsulfanyl-2-oxopentane-1-sulfonate
• PubChem CID: 160766176
• Molecular Formula: C16H24N6O7S2
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.11
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3S)-3-amino-5-methylsulfanyl-2-oxopentane-1-sulfonate
• SMILES: CSCC[C@H](N)C(=O)CS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O
• InChI: InChI=1S/C16H24N6O7S2/c1-30-3-2-8(17)9(23)5-31(26,27)28-4-10-12(24)13(25)16(29-10)22-7-21-11-14(18)19-6-20-15(11)22/h6-8,10,12-13,16,24-25H,2-5,17H2,1H3,(H2,18,19,20)/t8-,10+,12-,13+,16+/m0/s1
• InChIKey: GZAZJPLQQHTKCY-GXFXRVQVSA-N
• XLogP: -1.98
• TPSA: 205.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3S)-3-amino-5-methylsulfanyl-2-oxopentane-1-sulfonate?

The IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3S)-3-amino-5-methylsulfanyl-2-oxopentane-1-sulfonate (CID 160766176) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3S)-3-amino-5-methylsulfanyl-2-oxopentane-1-sulfonate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3S)-3-amino-5-methylsulfanyl-2-oxopentane-1-sulfonate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3S)-3-amino-5-methylsulfanyl-2-oxopentane-1-sulfonate is CSCC[C@H](N)C(=O)CS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3S)-3-amino-5-methylsulfanyl-2-oxopentane-1-sulfonate?

The InChIKey is GZAZJPLQQHTKCY-GXFXRVQVSA-N. The full InChI is InChI=1S/C16H24N6O7S2/c1-30-3-2-8(17)9(23)5-31(26,27)28-4-10-12(24)13(25)16(29-10)22-7-21-11-14(18)19-6-20-15(11)22/h6-8,10,12-13,16,24-25H,2-5,17H2,1H3,(H2,18,19,20)/t8-,10+,12-,13+,16+/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3S)-3-amino-5-methylsulfanyl-2-oxopentane-1-sulfonate?

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3S)-3-amino-5-methylsulfanyl-2-oxopentane-1-sulfonate has a molecular weight of 476.54 g/mol, XLogP of -1.98, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3S)-3-amino-5-methylsulfanyl-2-oxopentane-1-sulfonate is sourced from PubChem (CID 160766176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).