[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate

C17H21N3O9 — CID 10158526

IUPAC[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1ccn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1
InChIInChI=1S/C17H21N3O9/c1-8(21)18-13-5-6-20(17(25)19-13)16-15(28-11(4)24)14(27-10(3)23)12(29-16)7-26-9(2)22/h5-6,12,14-16H,7H2,1-4H3,(H,18,19,21,25)/t12-,14-,15-,16-/m1/s1
InChIKeySABGQSSAGOWXJK-DTZQCDIJSA-N
MW411.37 g/mol
LogP-0.47
Rot. Bonds6

About [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate (PubChem CID 10158526) has the molecular formula C17H21N3O9 and a molecular weight of 411.37 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
PubChem CID10158526
Molecular FormulaC17H21N3O9
Molecular Weight411.37 g/mol
Exact Mass411.13
IUPAC Name[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1ccn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1
InChIInChI=1S/C17H21N3O9/c1-8(21)18-13-5-6-20(17(25)19-13)16-15(28-11(4)24)14(27-10(3)23)12(29-16)7-26-9(2)22/h5-6,12,14-16H,7H2,1-4H3,(H,18,19,21,25)/t12-,14-,15-,16-/m1/s1
InChIKeySABGQSSAGOWXJK-DTZQCDIJSA-N
XLogP-0.47
TPSA152.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.37
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate (CID 10158526) is [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate is CC(=O)Nc1ccn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
The InChIKey is SABGQSSAGOWXJK-DTZQCDIJSA-N. The full InChI is InChI=1S/C17H21N3O9/c1-8(21)18-13-5-6-20(17(25)19-13)16-15(28-11(4)24)14(27-10(3)23)12(29-16)7-26-9(2)22/h5-6,12,14-16H,7H2,1-4H3,(H,18,19,21,25)/t12-,14-,15-,16-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate has a molecular weight of 411.37 g/mol, XLogP of -0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 10158526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).