(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol;sulfuric acid

C16H30N8O8S — CID 25232183

About (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol;sulfuric acid

(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol;sulfuric acid (PubChem CID 25232183) has the molecular formula C16H30N8O8S and a molecular weight of 494.53 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol;sulfuric acid.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol;sulfuric acid
• PubChem CID: 25232183
• Molecular Formula: C16H30N8O8S
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.19
• IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol;sulfuric acid
• SMILES: CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCCCON)[C@@H](O)[C@H]1O.O=S(=O)(O)O
• InChI: InChI=1S/C16H28N8O4.H2O4S/c1-19-16-22-10-13(17)20-8-21-14(10)24(16)15-12(26)11(25)9(28-15)7-23(2)5-3-4-6-27-18;1-5(2,3)4/h8-9,11-12,15,25-26H,3-7,18H2,1-2H3,(H,19,22)(H2,17,20,21);(H2,1,2,3,4)/t9-,11-,12-,15-;/m1./s1
• InChIKey: INJNRRMUEIQRPB-DNBRLMRSSA-N
• XLogP: -1.98
• TPSA: 244.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol;sulfuric acid?

The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol;sulfuric acid (CID 25232183) is (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol;sulfuric acid.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol;sulfuric acid?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol;sulfuric acid is CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCCCON)[C@@H](O)[C@H]1O.O=S(=O)(O)O.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol;sulfuric acid?

The InChIKey is INJNRRMUEIQRPB-DNBRLMRSSA-N. The full InChI is InChI=1S/C16H28N8O4.H2O4S/c1-19-16-22-10-13(17)20-8-21-14(10)24(16)15-12(26)11(25)9(28-15)7-23(2)5-3-4-6-27-18;1-5(2,3)4/h8-9,11-12,15,25-26H,3-7,18H2,1-2H3,(H,19,22)(H2,17,20,21);(H2,1,2,3,4)/t9-,11-,12-,15-;/m1./s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol;sulfuric acid?

(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol;sulfuric acid has a molecular weight of 494.53 g/mol, XLogP of -1.98, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol;sulfuric acid is sourced from PubChem (CID 25232183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).