4-methoxy-1-[(2R,4S,5S)-5-[(4-nitrophenyl)sulfanylmethyl]-4-phenylmethoxyoxolan-2-yl]pyrimidin-2-one

C23H23N3O6S — CID 11812697

IUPAC4-methoxy-1-[(2R,4S,5S)-5-[(4-nitrophenyl)sulfanylmethyl]-4-phenylmethoxyoxolan-2-yl]pyrimidin-2-one
SMILESCOc1ccn([C@H]2C[C@H](OCc3ccccc3)[C@@H](CSc3ccc([N+](=O)[O-])cc3)O2)c(=O)n1
InChIInChI=1S/C23H23N3O6S/c1-30-21-11-12-25(23(27)24-21)22-13-19(31-14-16-5-3-2-4-6-16)20(32-22)15-33-18-9-7-17(8-10-18)26(28)29/h2-12,19-20,22H,13-15H2,1H3/t19-,20+,22+/m0/s1
InChIKeyDOECTJGHFDAIEY-TUNNFDKTSA-N
MW469.52 g/mol
LogP3.83
Rot. Bonds9

About 4-methoxy-1-[(2R,4S,5S)-5-[(4-nitrophenyl)sulfanylmethyl]-4-phenylmethoxyoxolan-2-yl]pyrimidin-2-one

4-methoxy-1-[(2R,4S,5S)-5-[(4-nitrophenyl)sulfanylmethyl]-4-phenylmethoxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 11812697) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-methoxy-1-[(2R,4S,5S)-5-[(4-nitrophenyl)sulfanylmethyl]-4-phenylmethoxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-methoxy-1-[(2R,4S,5S)-5-[(4-nitrophenyl)sulfanylmethyl]-4-phenylmethoxyoxolan-2-yl]pyrimidin-2-one
PubChem CID11812697
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name4-methoxy-1-[(2R,4S,5S)-5-[(4-nitrophenyl)sulfanylmethyl]-4-phenylmethoxyoxolan-2-yl]pyrimidin-2-one
SMILESCOc1ccn([C@H]2C[C@H](OCc3ccccc3)[C@@H](CSc3ccc([N+](=O)[O-])cc3)O2)c(=O)n1
InChIInChI=1S/C23H23N3O6S/c1-30-21-11-12-25(23(27)24-21)22-13-19(31-14-16-5-3-2-4-6-16)20(32-22)15-33-18-9-7-17(8-10-18)26(28)29/h2-12,19-20,22H,13-15H2,1H3/t19-,20+,22+/m0/s1
InChIKeyDOECTJGHFDAIEY-TUNNFDKTSA-N
XLogP3.83
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[(2R,4S,5S)-5-[(4-nitrophenyl)sulfanylmethyl]-4-phenylmethoxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-methoxy-1-[(2R,4S,5S)-5-[(4-nitrophenyl)sulfanylmethyl]-4-phenylmethoxyoxolan-2-yl]pyrimidin-2-one (CID 11812697) is 4-methoxy-1-[(2R,4S,5S)-5-[(4-nitrophenyl)sulfanylmethyl]-4-phenylmethoxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-methoxy-1-[(2R,4S,5S)-5-[(4-nitrophenyl)sulfanylmethyl]-4-phenylmethoxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-methoxy-1-[(2R,4S,5S)-5-[(4-nitrophenyl)sulfanylmethyl]-4-phenylmethoxyoxolan-2-yl]pyrimidin-2-one is COc1ccn([C@H]2C[C@H](OCc3ccccc3)[C@@H](CSc3ccc([N+](=O)[O-])cc3)O2)c(=O)n1.
What is the InChIKey of 4-methoxy-1-[(2R,4S,5S)-5-[(4-nitrophenyl)sulfanylmethyl]-4-phenylmethoxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is DOECTJGHFDAIEY-TUNNFDKTSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-30-21-11-12-25(23(27)24-21)22-13-19(31-14-16-5-3-2-4-6-16)20(32-22)15-33-18-9-7-17(8-10-18)26(28)29/h2-12,19-20,22H,13-15H2,1H3/t19-,20+,22+/m0/s1.
What are the key properties of 4-methoxy-1-[(2R,4S,5S)-5-[(4-nitrophenyl)sulfanylmethyl]-4-phenylmethoxyoxolan-2-yl]pyrimidin-2-one?
4-methoxy-1-[(2R,4S,5S)-5-[(4-nitrophenyl)sulfanylmethyl]-4-phenylmethoxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 469.52 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[(2R,4S,5S)-5-[(4-nitrophenyl)sulfanylmethyl]-4-phenylmethoxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 11812697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).