diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy]propanedioate

C29H32N2O12 — CID 146276818

About diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy]propanedioate

diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy]propanedioate (PubChem CID 146276818) has the molecular formula C29H32N2O12 and a molecular weight of 600.58 g/mol. Its IUPAC name is diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy]propanedioate
• PubChem CID: 146276818
• Molecular Formula: C29H32N2O12
• Molecular Weight: 600.58 g/mol
• Exact Mass: 600.20
• IUPAC Name: diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy]propanedioate
• SMILES: C#C[C@@]1(OC(C)=O)[C@@H](COC(Cc2ccccc2)(C(=O)OCC)C(=O)OCC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C29H32N2O12/c1-6-28(43-19(5)33)21(42-24(23(28)41-18(4)32)31-15-14-22(34)30-27(31)37)17-40-29(25(35)38-7-2,26(36)39-8-3)16-20-12-10-9-11-13-20/h1,9-15,21,23-24H,7-8,16-17H2,2-5H3,(H,30,34,37)/t21-,23+,24-,28-/m1/s1
• InChIKey: IOSMFZJAKDJDPW-ZYPUAGOQSA-N
• XLogP: 0.43
• TPSA: 178.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.58
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy]propanedioate?

The IUPAC name of diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy]propanedioate (CID 146276818) is diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy]propanedioate.

What is the SMILES notation for diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy]propanedioate?

The canonical SMILES for diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy]propanedioate is C#C[C@@]1(OC(C)=O)[C@@H](COC(Cc2ccccc2)(C(=O)OCC)C(=O)OCC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1OC(C)=O.

What is the InChIKey of diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy]propanedioate?

The InChIKey is IOSMFZJAKDJDPW-ZYPUAGOQSA-N. The full InChI is InChI=1S/C29H32N2O12/c1-6-28(43-19(5)33)21(42-24(23(28)41-18(4)32)31-15-14-22(34)30-27(31)37)17-40-29(25(35)38-7-2,26(36)39-8-3)16-20-12-10-9-11-13-20/h1,9-15,21,23-24H,7-8,16-17H2,2-5H3,(H,30,34,37)/t21-,23+,24-,28-/m1/s1.

What are the key properties of diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy]propanedioate?

diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy]propanedioate has a molecular weight of 600.58 g/mol, XLogP of 0.43, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-benzyl-2-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]methoxy]propanedioate is sourced from PubChem (CID 146276818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).