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

C21H31N7O8S — CID 44564195

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

(2R,3S,4R,5R)-2-[[4-aminooxybutyl(methyl)amino]methyl]-5-(6-amino-8-phenylpurin-9-yl)oxolane-3,4-diol;sulfuric acid (PubChem CID 44564195) has the molecular formula C21H31N7O8S and a molecular weight of 541.59 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[[4-aminooxybutyl(methyl)amino]methyl]-5-(6-amino-8-phenylpurin-9-yl)oxolane-3,4-diol;sulfuric acid.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-2-[[4-aminooxybutyl(methyl)amino]methyl]-5-(6-amino-8-phenylpurin-9-yl)oxolane-3,4-diol;sulfuric acid
• PubChem CID: 44564195
• Molecular Formula: C21H31N7O8S
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.20
• IUPAC Name: (2R,3S,4R,5R)-2-[[4-aminooxybutyl(methyl)amino]methyl]-5-(6-amino-8-phenylpurin-9-yl)oxolane-3,4-diol;sulfuric acid
• SMILES: CN(CCCCON)C[C@H]1O[C@@H](n2c(-c3ccccc3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=S(=O)(O)O
• InChI: InChI=1S/C21H29N7O4.H2O4S/c1-27(9-5-6-10-31-23)11-14-16(29)17(30)21(32-14)28-19(13-7-3-2-4-8-13)26-15-18(22)24-12-25-20(15)28;1-5(2,3)4/h2-4,7-8,12,14,16-17,21,29-30H,5-6,9-11,23H2,1H3,(H2,22,24,25);(H2,1,2,3,4)/t14-,16-,17-,21-;/m1./s1
• InChIKey: NAIUCAQNYCECJV-QQAZIOFSSA-N
• XLogP: -0.36
• TPSA: 232.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of (2R,3S,4R,5R)-2-[[4-aminooxybutyl(methyl)amino]methyl]-5-(6-amino-8-phenylpurin-9-yl)oxolane-3,4-diol;sulfuric acid (CID 44564195) is (2R,3S,4R,5R)-2-[[4-aminooxybutyl(methyl)amino]methyl]-5-(6-amino-8-phenylpurin-9-yl)oxolane-3,4-diol;sulfuric acid.

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

The canonical SMILES for (2R,3S,4R,5R)-2-[[4-aminooxybutyl(methyl)amino]methyl]-5-(6-amino-8-phenylpurin-9-yl)oxolane-3,4-diol;sulfuric acid is CN(CCCCON)C[C@H]1O[C@@H](n2c(-c3ccccc3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=S(=O)(O)O.

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

The InChIKey is NAIUCAQNYCECJV-QQAZIOFSSA-N. The full InChI is InChI=1S/C21H29N7O4.H2O4S/c1-27(9-5-6-10-31-23)11-14-16(29)17(30)21(32-14)28-19(13-7-3-2-4-8-13)26-15-18(22)24-12-25-20(15)28;1-5(2,3)4/h2-4,7-8,12,14,16-17,21,29-30H,5-6,9-11,23H2,1H3,(H2,22,24,25);(H2,1,2,3,4)/t14-,16-,17-,21-;/m1./s1.

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

(2R,3S,4R,5R)-2-[[4-aminooxybutyl(methyl)amino]methyl]-5-(6-amino-8-phenylpurin-9-yl)oxolane-3,4-diol;sulfuric acid has a molecular weight of 541.59 g/mol, XLogP of -0.36, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-2-[[4-aminooxybutyl(methyl)amino]methyl]-5-(6-amino-8-phenylpurin-9-yl)oxolane-3,4-diol;sulfuric acid is sourced from PubChem (CID 44564195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).