ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate

C17H23N3O10 — CID 86587948

About ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate

ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate (PubChem CID 86587948) has the molecular formula C17H23N3O10 and a molecular weight of 429.38 g/mol. Its IUPAC name is ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate
• PubChem CID: 86587948
• Molecular Formula: C17H23N3O10
• Molecular Weight: 429.38 g/mol
• Exact Mass: 429.14
• IUPAC Name: ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate
• SMILES: CCOC(=O)[C@H](N)[C@@H](O)[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C17H23N3O10/c1-4-27-16(25)10(18)11(24)12-13(28-7(2)21)14(29-8(3)22)15(30-12)20-6-5-9(23)19-17(20)26/h5-6,10-15,24H,4,18H2,1-3H3,(H,19,23,26)/t10-,11-,12+,13-,14-,15-/m1/s1
• InChIKey: JHKBIEUITCETDH-QAUDVVSPSA-N
• XLogP: -2.45
• TPSA: 189.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.38
LogP ≤ 5	-2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate?

The IUPAC name of ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate (CID 86587948) is ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate.

What is the SMILES notation for ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate?

The canonical SMILES for ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate is CCOC(=O)[C@H](N)[C@@H](O)[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate?

The InChIKey is JHKBIEUITCETDH-QAUDVVSPSA-N. The full InChI is InChI=1S/C17H23N3O10/c1-4-27-16(25)10(18)11(24)12-13(28-7(2)21)14(29-8(3)22)15(30-12)20-6-5-9(23)19-17(20)26/h5-6,10-15,24H,4,18H2,1-3H3,(H,19,23,26)/t10-,11-,12+,13-,14-,15-/m1/s1.

What are the key properties of ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate?

ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate has a molecular weight of 429.38 g/mol, XLogP of -2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate is sourced from PubChem (CID 86587948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).