[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamothioyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate

C17H20N2O8S — CID 14606858

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamothioyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ccc(C(N)=S)cc2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H20N2O8S/c1-8(20)24-7-12-14(25-9(2)21)15(26-10(3)22)17(27-12)19-5-4-11(16(18)28)6-13(19)23/h4-6,12,14-15,17H,7H2,1-3H3,(H2,18,28)/t12-,14-,15-,17-/m1/s1
InChIKeyKANCYQCAKYLLAI-DNNBLBMLSA-N
MW412.42 g/mol
LogP-0.19
Rot. Bonds6

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamothioyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamothioyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate (PubChem CID 14606858) has the molecular formula C17H20N2O8S and a molecular weight of 412.42 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamothioyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamothioyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate
PubChem CID14606858
Molecular FormulaC17H20N2O8S
Molecular Weight412.42 g/mol
Exact Mass412.09
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamothioyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ccc(C(N)=S)cc2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H20N2O8S/c1-8(20)24-7-12-14(25-9(2)21)15(26-10(3)22)17(27-12)19-5-4-11(16(18)28)6-13(19)23/h4-6,12,14-15,17H,7H2,1-3H3,(H2,18,28)/t12-,14-,15-,17-/m1/s1
InChIKeyKANCYQCAKYLLAI-DNNBLBMLSA-N
XLogP-0.19
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-(15N)azanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10690498
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 102290076
[(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 67461442
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792087
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-oxo-4-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 162409698
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(diethylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 10949942
bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate
CID 169087902
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate
CID 58978842
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10928045
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methyl-2,4-dioxo-1,3-oxazin-3-yl)oxolan-2-yl]methyl acetate
CID 23267368

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamothioyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamothioyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate (CID 14606858) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamothioyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamothioyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamothioyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2ccc(C(N)=S)cc2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamothioyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate?
The InChIKey is KANCYQCAKYLLAI-DNNBLBMLSA-N. The full InChI is InChI=1S/C17H20N2O8S/c1-8(20)24-7-12-14(25-9(2)21)15(26-10(3)22)17(27-12)19-5-4-11(16(18)28)6-13(19)23/h4-6,12,14-15,17H,7H2,1-3H3,(H2,18,28)/t12-,14-,15-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamothioyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamothioyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate has a molecular weight of 412.42 g/mol, XLogP of -0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamothioyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 14606858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).