9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione

C20H22N10O10 — CID 157423768

About 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione (PubChem CID 157423768) has the molecular formula C20H22N10O10 and a molecular weight of 562.46 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione.

Molecular Properties

• Compound Name: 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione
• PubChem CID: 157423768
• Molecular Formula: C20H22N10O10
• Molecular Weight: 562.46 g/mol
• Exact Mass: 562.15
• IUPAC Name: 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione
• SMILES: [H]/N=C1/N=C2C(=NC(=O)N2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1.[H]/N=C1/N=C2C(=NC(=O)N2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1
• InChI: InChI=1S/2C10H11N5O5/c2*11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h2*3-5,16-17H,1-2H2,(H2,11,14,18)/t2*3-,4+,5+/m00/s1
• InChIKey: BPSJBDUVSSRZLF-IBVPOFDWSA-N
• XLogP: -4.41
• TPSA: 295.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.46
LogP ≤ 5	-4.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione?

The IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione (CID 157423768) is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione.

What is the SMILES notation for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione?

The canonical SMILES for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione is [H]/N=C1/N=C2C(=NC(=O)N2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1.[H]/N=C1/N=C2C(=NC(=O)N2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1.

What is the InChIKey of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione?

The InChIKey is BPSJBDUVSSRZLF-IBVPOFDWSA-N. The full InChI is InChI=1S/2C10H11N5O5/c2*11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h2*3-5,16-17H,1-2H2,(H2,11,14,18)/t2*3-,4+,5+/m00/s1.

What are the key properties of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione?

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione has a molecular weight of 562.46 g/mol, XLogP of -4.41, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-iminopurine-6,8-dione is sourced from PubChem (CID 157423768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).