[(2R,3R,4S,5R)-4-acetyloxy-2-[(1R)-1-benzoyloxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)methyl]oxolan-3-yl] benzoate

C28H27N3O9 — CID 138721466

About [(2R,3R,4S,5R)-4-acetyloxy-2-[(1R)-1-benzoyloxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)methyl]oxolan-3-yl] benzoate

[(2R,3R,4S,5R)-4-acetyloxy-2-[(1R)-1-benzoyloxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)methyl]oxolan-3-yl] benzoate (PubChem CID 138721466) has the molecular formula C28H27N3O9 and a molecular weight of 549.54 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-acetyloxy-2-[(1R)-1-benzoyloxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)methyl]oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-4-acetyloxy-2-[(1R)-1-benzoyloxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)methyl]oxolan-3-yl] benzoate
• PubChem CID: 138721466
• Molecular Formula: C28H27N3O9
• Molecular Weight: 549.54 g/mol
• Exact Mass: 549.17
• IUPAC Name: [(2R,3R,4S,5R)-4-acetyloxy-2-[(1R)-1-benzoyloxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)methyl]oxolan-3-yl] benzoate
• SMILES: C=NC[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H]([C@@H](C)OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(C)=O
• InChI: InChI=1S/C28H27N3O9/c1-17(37-25(34)19-10-6-4-7-11-19)22-23(39-26(35)20-12-8-5-9-13-20)24(38-18(2)32)28(40-22,16-29-3)31-15-14-21(33)30-27(31)36/h4-15,17,22-24H,3,16H2,1-2H3,(H,30,33,36)/t17-,22-,23-,24+,28-/m1/s1
• InChIKey: ANJYNYXZDYNLCR-NOQDIWQESA-N
• XLogP: 1.69
• TPSA: 155.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-2-[(1R)-1-benzoyloxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)methyl]oxolan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-2-[(1R)-1-benzoyloxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)methyl]oxolan-3-yl] benzoate (CID 138721466) is [(2R,3R,4S,5R)-4-acetyloxy-2-[(1R)-1-benzoyloxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)methyl]oxolan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,5R)-4-acetyloxy-2-[(1R)-1-benzoyloxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)methyl]oxolan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,5R)-4-acetyloxy-2-[(1R)-1-benzoyloxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)methyl]oxolan-3-yl] benzoate is C=NC[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H]([C@@H](C)OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R)-4-acetyloxy-2-[(1R)-1-benzoyloxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)methyl]oxolan-3-yl] benzoate?

The InChIKey is ANJYNYXZDYNLCR-NOQDIWQESA-N. The full InChI is InChI=1S/C28H27N3O9/c1-17(37-25(34)19-10-6-4-7-11-19)22-23(39-26(35)20-12-8-5-9-13-20)24(38-18(2)32)28(40-22,16-29-3)31-15-14-21(33)30-27(31)36/h4-15,17,22-24H,3,16H2,1-2H3,(H,30,33,36)/t17-,22-,23-,24+,28-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-4-acetyloxy-2-[(1R)-1-benzoyloxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)methyl]oxolan-3-yl] benzoate?

[(2R,3R,4S,5R)-4-acetyloxy-2-[(1R)-1-benzoyloxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)methyl]oxolan-3-yl] benzoate has a molecular weight of 549.54 g/mol, XLogP of 1.69, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-4-acetyloxy-2-[(1R)-1-benzoyloxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)methyl]oxolan-3-yl] benzoate is sourced from PubChem (CID 138721466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).