[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate

C19H29N3O8 — CID 58492713

About [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate (PubChem CID 58492713) has the molecular formula C19H29N3O8 and a molecular weight of 427.45 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate
• PubChem CID: 58492713
• Molecular Formula: C19H29N3O8
• Molecular Weight: 427.45 g/mol
• Exact Mass: 427.20
• IUPAC Name: [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate
• SMILES: Nc1ccn([C@@H]2O[C@H](COC(=O)CCCCCCCC(=O)CO)[C@@H](O)[C@@H]2O)c(=O)n1
• InChI: InChI=1S/C19H29N3O8/c20-14-8-9-22(19(28)21-14)18-17(27)16(26)13(30-18)11-29-15(25)7-5-3-1-2-4-6-12(24)10-23/h8-9,13,16-18,23,26-27H,1-7,10-11H2,(H2,20,21,28)/t13-,16-,17+,18-/m1/s1
• InChIKey: AJWSQDKUJUIWCD-NKGKWGDASA-N
• XLogP: -0.72
• TPSA: 174.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.45
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate?

The IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate (CID 58492713) is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate.

What is the SMILES notation for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate?

The canonical SMILES for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate is Nc1ccn([C@@H]2O[C@H](COC(=O)CCCCCCCC(=O)CO)[C@@H](O)[C@@H]2O)c(=O)n1.

What is the InChIKey of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate?

The InChIKey is AJWSQDKUJUIWCD-NKGKWGDASA-N. The full InChI is InChI=1S/C19H29N3O8/c20-14-8-9-22(19(28)21-14)18-17(27)16(26)13(30-18)11-29-15(25)7-5-3-1-2-4-6-12(24)10-23/h8-9,13,16-18,23,26-27H,1-7,10-11H2,(H2,20,21,28)/t13-,16-,17+,18-/m1/s1.

What are the key properties of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate?

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate has a molecular weight of 427.45 g/mol, XLogP of -0.72, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate is sourced from PubChem (CID 58492713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).