2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate

C20H29N3O12 — CID 70953080

About 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate

2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate (PubChem CID 70953080) has the molecular formula C20H29N3O12 and a molecular weight of 503.46 g/mol. Its IUPAC name is 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate
• PubChem CID: 70953080
• Molecular Formula: C20H29N3O12
• Molecular Weight: 503.46 g/mol
• Exact Mass: 503.18
• IUPAC Name: 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate
• SMILES: CC(=O)Nc1ccn([C@@H]2O[C@H](CO)C(O)C2OC(OCCOC(C)=O)OCCOC(C)=O)c(=O)n1
• InChI: InChI=1S/C20H29N3O12/c1-11(25)21-15-4-5-23(19(29)22-15)18-17(16(28)14(10-24)34-18)35-20(32-8-6-30-12(2)26)33-9-7-31-13(3)27/h4-5,14,16-18,20,24,28H,6-10H2,1-3H3,(H,21,22,25,29)/t14-,16?,17?,18-/m1/s1
• InChIKey: PHKNABZQACVNRT-AGERRDQYSA-N
• XLogP: -1.72
• TPSA: 193.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.46
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate?

The IUPAC name of 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate (CID 70953080) is 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate.

What is the SMILES notation for 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate?

The canonical SMILES for 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate is CC(=O)Nc1ccn([C@@H]2O[C@H](CO)C(O)C2OC(OCCOC(C)=O)OCCOC(C)=O)c(=O)n1.

What is the InChIKey of 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate?

The InChIKey is PHKNABZQACVNRT-AGERRDQYSA-N. The full InChI is InChI=1S/C20H29N3O12/c1-11(25)21-15-4-5-23(19(29)22-15)18-17(16(28)14(10-24)34-18)35-20(32-8-6-30-12(2)26)33-9-7-31-13(3)27/h4-5,14,16-18,20,24,28H,6-10H2,1-3H3,(H,21,22,25,29)/t14-,16?,17?,18-/m1/s1.

What are the key properties of 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate?

2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate has a molecular weight of 503.46 g/mol, XLogP of -1.72, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate is sourced from PubChem (CID 70953080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).