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

C17H21N3O9 — CID 67461442

IUPAC[(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(C(C)=O)c(N)nc2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H21N3O9/c1-7(21)11-5-20(17(25)19-15(11)18)16-14(28-10(4)24)13(27-9(3)23)12(29-16)6-26-8(2)22/h5,12-14,16H,6H2,1-4H3,(H2,18,19,25)/t12-,13+,14-,16-/m1/s1
InChIKeyBTFFAHBZAXKUGP-HLPPOEQASA-N
MW411.37 g/mol
LogP-0.65
Rot. Bonds6

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

[(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate (PubChem CID 67461442) has the molecular formula C17H21N3O9 and a molecular weight of 411.37 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
PubChem CID67461442
Molecular FormulaC17H21N3O9
Molecular Weight411.37 g/mol
Exact Mass411.13
IUPAC Name[(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(C(C)=O)c(N)nc2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H21N3O9/c1-7(21)11-5-20(17(25)19-15(11)18)16-14(28-10(4)24)13(27-9(3)23)12(29-16)6-26-8(2)22/h5,12-14,16H,6H2,1-4H3,(H2,18,19,25)/t12-,13+,14-,16-/m1/s1
InChIKeyBTFFAHBZAXKUGP-HLPPOEQASA-N
XLogP-0.65
TPSA166.11 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.37
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 102290076
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-(15N)azanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10690498
[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
CID 87409796
[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
CID 87409773
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 134928391
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate
CID 53375611
[(2R,3S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(trimethylsilylamino)-1,3,5-triazin-1-yl]oxolan-2-yl]methyl acetate
CID 59600113
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxan-2-yl]methyl acetate
CID 102411723
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(ethoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 101160199
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(diethylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 10949942
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-oxo-4-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 162409698

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate (CID 67461442) is [(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(C(C)=O)c(N)nc2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
The InChIKey is BTFFAHBZAXKUGP-HLPPOEQASA-N. The full InChI is InChI=1S/C17H21N3O9/c1-7(21)11-5-20(17(25)19-15(11)18)16-14(28-10(4)24)13(27-9(3)23)12(29-16)6-26-8(2)22/h5,12-14,16H,6H2,1-4H3,(H2,18,19,25)/t12-,13+,14-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate has a molecular weight of 411.37 g/mol, XLogP of -0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 67461442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).