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

C20H31N3O8 — CID 58492744

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

[(2R,3S,4S,5R)-3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate (PubChem CID 58492744) has the molecular formula C20H31N3O8 and a molecular weight of 441.48 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate
• PubChem CID: 58492744
• Molecular Formula: C20H31N3O8
• Molecular Weight: 441.48 g/mol
• Exact Mass: 441.21
• IUPAC Name: [(2R,3S,4S,5R)-3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate
• SMILES: CNc1ccn([C@@H]2O[C@H](COC(=O)CCCCCCCC(=O)CO)[C@@H](O)[C@@H]2O)c(=O)n1
• InChI: InChI=1S/C20H31N3O8/c1-21-15-9-10-23(20(29)22-15)19-18(28)17(27)14(31-19)12-30-16(26)8-6-4-2-3-5-7-13(25)11-24/h9-10,14,17-19,24,27-28H,2-8,11-12H2,1H3,(H,21,22,29)/t14-,17-,18+,19-/m1/s1
• InChIKey: SVYCVXCWFXCDQI-DQEVTTJGSA-N
• XLogP: -0.26
• TPSA: 160.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.48
LogP ≤ 5	-0.26
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)-3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate?

The IUPAC name of [(2R,3S,4S,5R)-3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate (CID 58492744) is [(2R,3S,4S,5R)-3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate.

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

The canonical SMILES for [(2R,3S,4S,5R)-3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate is CNc1ccn([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)-3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate?

The InChIKey is SVYCVXCWFXCDQI-DQEVTTJGSA-N. The full InChI is InChI=1S/C20H31N3O8/c1-21-15-9-10-23(20(29)22-15)19-18(28)17(27)14(31-19)12-30-16(26)8-6-4-2-3-5-7-13(25)11-24/h9-10,14,17-19,24,27-28H,2-8,11-12H2,1H3,(H,21,22,29)/t14-,17-,18+,19-/m1/s1.

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

[(2R,3S,4S,5R)-3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate has a molecular weight of 441.48 g/mol, XLogP of -0.26, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate is sourced from PubChem (CID 58492744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).