bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate

C30H34N4O18 — CID 169087902

About bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate

bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate (PubChem CID 169087902) has the molecular formula C30H34N4O18 and a molecular weight of 738.61 g/mol. Its IUPAC name is bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate.

Molecular Properties

• Compound Name: bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate
• PubChem CID: 169087902
• Molecular Formula: C30H34N4O18
• Molecular Weight: 738.61 g/mol
• Exact Mass: 738.19
• IUPAC Name: bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate
• SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COC(=O)CCC(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C30H34N4O18/c1-13(35)47-23-17(51-27(25(23)49-15(3)37)33-9-7-19(39)31-29(33)43)11-45-21(41)5-6-22(42)46-12-18-24(48-14(2)36)26(50-16(4)38)28(52-18)34-10-8-20(40)32-30(34)44/h7-10,17-18,23-28H,5-6,11-12H2,1-4H3,(H,31,39,43)(H,32,40,44)/t17-,18-,23-,24-,25-,26-,27-,28-/m1/s1
• InChIKey: HEZJTUCKPVPVSO-NIZYQKEJSA-N
• XLogP: -2.53
• TPSA: 285.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.61
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate?

The IUPAC name of bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate (CID 169087902) is bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate.

What is the SMILES notation for bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate?

The canonical SMILES for bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COC(=O)CCC(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate?

The InChIKey is HEZJTUCKPVPVSO-NIZYQKEJSA-N. The full InChI is InChI=1S/C30H34N4O18/c1-13(35)47-23-17(51-27(25(23)49-15(3)37)33-9-7-19(39)31-29(33)43)11-45-21(41)5-6-22(42)46-12-18-24(48-14(2)36)26(50-16(4)38)28(52-18)34-10-8-20(40)32-30(34)44/h7-10,17-18,23-28H,5-6,11-12H2,1-4H3,(H,31,39,43)(H,32,40,44)/t17-,18-,23-,24-,25-,26-,27-,28-/m1/s1.

What are the key properties of bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate?

bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate has a molecular weight of 738.61 g/mol, XLogP of -2.53, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate is sourced from PubChem (CID 169087902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).