1-[(2R,5R)-3-azido-5-(azidomethyl)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C19H30N8O5 — CID 118258687

About 1-[(2R,5R)-3-azido-5-(azidomethyl)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-3-azido-5-(azidomethyl)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 118258687) has the molecular formula C19H30N8O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 1-[(2R,5R)-3-azido-5-(azidomethyl)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-3-azido-5-(azidomethyl)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 118258687
• Molecular Formula: C19H30N8O5
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.23
• IUPAC Name: 1-[(2R,5R)-3-azido-5-(azidomethyl)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: CCCCOC[C@@]1(CN=[N+]=[N-])O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(N=[N+]=[N-])C1OCCCC
• InChI: InChI=1S/C19H30N8O5/c1-4-6-8-30-12-19(11-22-25-20)15(31-9-7-5-2)14(24-26-21)17(32-19)27-10-13(3)16(28)23-18(27)29/h10,14-15,17H,4-9,11-12H2,1-3H3,(H,23,28,29)/t14?,15?,17-,19-/m1/s1
• InChIKey: SLZSMDYIZPCHJF-IUSFWMAGSA-N
• XLogP: 3.10
• TPSA: 180.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-3-azido-5-(azidomethyl)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-3-azido-5-(azidomethyl)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 118258687) is 1-[(2R,5R)-3-azido-5-(azidomethyl)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5R)-3-azido-5-(azidomethyl)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5R)-3-azido-5-(azidomethyl)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CCCCOC[C@@]1(CN=[N+]=[N-])O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(N=[N+]=[N-])C1OCCCC.

What is the InChIKey of 1-[(2R,5R)-3-azido-5-(azidomethyl)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is SLZSMDYIZPCHJF-IUSFWMAGSA-N. The full InChI is InChI=1S/C19H30N8O5/c1-4-6-8-30-12-19(11-22-25-20)15(31-9-7-5-2)14(24-26-21)17(32-19)27-10-13(3)16(28)23-18(27)29/h10,14-15,17H,4-9,11-12H2,1-3H3,(H,23,28,29)/t14?,15?,17-,19-/m1/s1.

What are the key properties of 1-[(2R,5R)-3-azido-5-(azidomethyl)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,5R)-3-azido-5-(azidomethyl)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 450.50 g/mol, XLogP of 3.10, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-3-azido-5-(azidomethyl)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 118258687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).