acetic acid;(2R,3R,4S,5R)-2-(6-amino-2-nitropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C20H32N6O16 — CID 69027317

About acetic acid;(2R,3R,4S,5R)-2-(6-amino-2-nitropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

acetic acid;(2R,3R,4S,5R)-2-(6-amino-2-nitropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 69027317) has the molecular formula C20H32N6O16 and a molecular weight of 612.50 g/mol. Its IUPAC name is acetic acid;(2R,3R,4S,5R)-2-(6-amino-2-nitropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: acetic acid;(2R,3R,4S,5R)-2-(6-amino-2-nitropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 69027317
• Molecular Formula: C20H32N6O16
• Molecular Weight: 612.50 g/mol
• Exact Mass: 612.19
• IUPAC Name: acetic acid;(2R,3R,4S,5R)-2-(6-amino-2-nitropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.Nc1nc([N+](=O)[O-])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C10H12N6O6.5C2H4O2/c11-7-4-8(14-10(13-7)16(20)21)15(2-12-4)9-6(19)5(18)3(1-17)22-9;5*1-2(3)4/h2-3,5-6,9,17-19H,1H2,(H2,11,13,14);5*1H3,(H,3,4)/t3-,5-,6-,9-;;;;;/m1...../s1
• InChIKey: HBTDXOVIHURMKK-LTPGDGGNSA-N
• XLogP: -1.62
• TPSA: 369.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.50
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R,3R,4S,5R)-2-(6-amino-2-nitropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of acetic acid;(2R,3R,4S,5R)-2-(6-amino-2-nitropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 69027317) is acetic acid;(2R,3R,4S,5R)-2-(6-amino-2-nitropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for acetic acid;(2R,3R,4S,5R)-2-(6-amino-2-nitropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for acetic acid;(2R,3R,4S,5R)-2-(6-amino-2-nitropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.Nc1nc([N+](=O)[O-])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of acetic acid;(2R,3R,4S,5R)-2-(6-amino-2-nitropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is HBTDXOVIHURMKK-LTPGDGGNSA-N. The full InChI is InChI=1S/C10H12N6O6.5C2H4O2/c11-7-4-8(14-10(13-7)16(20)21)15(2-12-4)9-6(19)5(18)3(1-17)22-9;5*1-2(3)4/h2-3,5-6,9,17-19H,1H2,(H2,11,13,14);5*1H3,(H,3,4)/t3-,5-,6-,9-;;;;;/m1...../s1.

What are the key properties of acetic acid;(2R,3R,4S,5R)-2-(6-amino-2-nitropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?

acetic acid;(2R,3R,4S,5R)-2-(6-amino-2-nitropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 612.50 g/mol, XLogP of -1.62, 3 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2R,3R,4S,5R)-2-(6-amino-2-nitropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 69027317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).