[[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-octadecylcarbamate

C28H50N4O7 — CID 163770217

About [[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-octadecylcarbamate

[[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-octadecylcarbamate (PubChem CID 163770217) has the molecular formula C28H50N4O7 and a molecular weight of 554.73 g/mol. Its IUPAC name is [[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-octadecylcarbamate.

Molecular Properties

• Compound Name: [[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-octadecylcarbamate
• PubChem CID: 163770217
• Molecular Formula: C28H50N4O7
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.37
• IUPAC Name: [[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-octadecylcarbamate
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)ONc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1
• InChI: InChI=1S/C28H50N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-28(37)39-31-23-18-20-32(27(36)30-23)26-25(35)24(34)22(21-33)38-26/h18,20,22,24-26,33-35H,2-17,19,21H2,1H3,(H,29,37)(H,30,31,36)/t22-,24+,25+,26-/m1/s1
• InChIKey: MFTQHVGAWIFYAZ-HMNRDNJPSA-N
• XLogP: 4.17
• TPSA: 155.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-octadecylcarbamate?

The IUPAC name of [[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-octadecylcarbamate (CID 163770217) is [[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-octadecylcarbamate.

What is the SMILES notation for [[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-octadecylcarbamate?

The canonical SMILES for [[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)ONc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1.

What is the InChIKey of [[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-octadecylcarbamate?

The InChIKey is MFTQHVGAWIFYAZ-HMNRDNJPSA-N. The full InChI is InChI=1S/C28H50N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-28(37)39-31-23-18-20-32(27(36)30-23)26-25(35)24(34)22(21-33)38-26/h18,20,22,24-26,33-35H,2-17,19,21H2,1H3,(H,29,37)(H,30,31,36)/t22-,24+,25+,26-/m1/s1.

What are the key properties of [[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-octadecylcarbamate?

[[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-octadecylcarbamate has a molecular weight of 554.73 g/mol, XLogP of 4.17, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-octadecylcarbamate is sourced from PubChem (CID 163770217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).