4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]oxybutyl nitrate

C15H21N5O9 — CID 177420134

About 4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]oxybutyl nitrate

4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]oxybutyl nitrate (PubChem CID 177420134) has the molecular formula C15H21N5O9 and a molecular weight of 415.36 g/mol. Its IUPAC name is 4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]oxybutyl nitrate.

Molecular Properties

• Compound Name: 4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]oxybutyl nitrate
• PubChem CID: 177420134
• Molecular Formula: C15H21N5O9
• Molecular Weight: 415.36 g/mol
• Exact Mass: 415.13
• IUPAC Name: 4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]oxybutyl nitrate
• SMILES: COc1nc(OCCCCO[N+](=O)[O-])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C15H21N5O9/c1-26-13-9-12(17-15(18-13)27-4-2-3-5-28-20(24)25)19(7-16-9)14-11(23)10(22)8(6-21)29-14/h7-8,10-11,14,21-23H,2-6H2,1H3/t8-,10-,11-,14-/m1/s1
• InChIKey: VIAWWUDHYMXSPA-IDTAVKCVSA-N
• XLogP: -1.19
• TPSA: 184.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.36
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]oxybutyl nitrate?

The IUPAC name of 4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]oxybutyl nitrate (CID 177420134) is 4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]oxybutyl nitrate.

What is the SMILES notation for 4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]oxybutyl nitrate?

The canonical SMILES for 4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]oxybutyl nitrate is COc1nc(OCCCCO[N+](=O)[O-])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of 4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]oxybutyl nitrate?

The InChIKey is VIAWWUDHYMXSPA-IDTAVKCVSA-N. The full InChI is InChI=1S/C15H21N5O9/c1-26-13-9-12(17-15(18-13)27-4-2-3-5-28-20(24)25)19(7-16-9)14-11(23)10(22)8(6-21)29-14/h7-8,10-11,14,21-23H,2-6H2,1H3/t8-,10-,11-,14-/m1/s1.

What are the key properties of 4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]oxybutyl nitrate?

4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]oxybutyl nitrate has a molecular weight of 415.36 g/mol, XLogP of -1.19, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]oxybutyl nitrate is sourced from PubChem (CID 177420134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).