[(1S)-1-[(2S,3S,4R,5R)-5-(5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl] acetate

C15H16N4O6 — CID 135513751

IUPAC[(1S)-1-[(2S,3S,4R,5R)-5-(5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@H]1O[C@@H](n2cc(C#N)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H16N4O6/c1-6(24-7(2)20)12-10(21)11(22)15(25-12)19-4-8(3-16)9-13(19)17-5-18-14(9)23/h4-6,10-12,15,21-22H,1-2H3,(H,17,18,23)/t6-,10-,11+,12+,15+/m0/s1
InChIKeyMRGCQJVLSWGRLW-DVQSSHMLSA-N
MW348.32 g/mol
LogP-0.83
Rot. Bonds3

About [(1S)-1-[(2S,3S,4R,5R)-5-(5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl] acetate

[(1S)-1-[(2S,3S,4R,5R)-5-(5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl] acetate (PubChem CID 135513751) has the molecular formula C15H16N4O6 and a molecular weight of 348.32 g/mol. Its IUPAC name is [(1S)-1-[(2S,3S,4R,5R)-5-(5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(2S,3S,4R,5R)-5-(5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl] acetate
PubChem CID135513751
Molecular FormulaC15H16N4O6
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name[(1S)-1-[(2S,3S,4R,5R)-5-(5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@H]1O[C@@H](n2cc(C#N)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H16N4O6/c1-6(24-7(2)20)12-10(21)11(22)15(25-12)19-4-8(3-16)9-13(19)17-5-18-14(9)23/h4-6,10-12,15,21-22H,1-2H3,(H,17,18,23)/t6-,10-,11+,12+,15+/m0/s1
InChIKeyMRGCQJVLSWGRLW-DVQSSHMLSA-N
XLogP-0.83
TPSA150.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1S)-1-[(2S,3S,4R,5R)-5-(5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,3S,4R,5R)-5-(5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-[(2S,3S,4R,5R)-5-(5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl] acetate (CID 135513751) is [(1S)-1-[(2S,3S,4R,5R)-5-(5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[(2S,3S,4R,5R)-5-(5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[(2S,3S,4R,5R)-5-(5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl] acetate is CC(=O)O[C@@H](C)[C@H]1O[C@@H](n2cc(C#N)c3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1S)-1-[(2S,3S,4R,5R)-5-(5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl] acetate?
The InChIKey is MRGCQJVLSWGRLW-DVQSSHMLSA-N. The full InChI is InChI=1S/C15H16N4O6/c1-6(24-7(2)20)12-10(21)11(22)15(25-12)19-4-8(3-16)9-13(19)17-5-18-14(9)23/h4-6,10-12,15,21-22H,1-2H3,(H,17,18,23)/t6-,10-,11+,12+,15+/m0/s1.
What are the key properties of [(1S)-1-[(2S,3S,4R,5R)-5-(5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl] acetate?
[(1S)-1-[(2S,3S,4R,5R)-5-(5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl] acetate has a molecular weight of 348.32 g/mol, XLogP of -0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S,3S,4R,5R)-5-(5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl] acetate is sourced from PubChem (CID 135513751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).