4-amino-5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one

C24H24ClF2N3O5 — CID 118294355

IUPAC4-amino-5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@@](COCc3ccccc3)(C(F)F)[C@@H](OCc3ccccc3)[C@H]2O)cc1Cl
InChIInChI=1S/C24H24ClF2N3O5/c25-17-11-30(23(32)29-20(17)28)21-18(31)19(34-13-16-9-5-2-6-10-16)24(35-21,22(26)27)14-33-12-15-7-3-1-4-8-15/h1-11,18-19,21-22,31H,12-14H2,(H2,28,29,32)/t18-,19+,21-,24-/m1/s1
InChIKeyLLDDOKCYEYQKEC-RRZZWSPOSA-N
MW507.92 g/mol
LogP3.17
Rot. Bonds9

About 4-amino-5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 118294355) has the molecular formula C24H24ClF2N3O5 and a molecular weight of 507.92 g/mol. Its IUPAC name is 4-amino-5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID118294355
Molecular FormulaC24H24ClF2N3O5
Molecular Weight507.92 g/mol
Exact Mass507.14
IUPAC Name4-amino-5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@@](COCc3ccccc3)(C(F)F)[C@@H](OCc3ccccc3)[C@H]2O)cc1Cl
InChIInChI=1S/C24H24ClF2N3O5/c25-17-11-30(23(32)29-20(17)28)21-18(31)19(34-13-16-9-5-2-6-10-16)24(35-21,22(26)27)14-33-12-15-7-3-1-4-8-15/h1-11,18-19,21-22,31H,12-14H2,(H2,28,29,32)/t18-,19+,21-,24-/m1/s1
InChIKeyLLDDOKCYEYQKEC-RRZZWSPOSA-N
XLogP3.17
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.92
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2R,3S,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118294339
4-amino-5-chloro-1-[(2R,3S,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 118299723
4-amino-1-[(2R,3S,4R,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one
CID 118302469
propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 118294204
propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate
CID 123176806
5-fluoro-1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 169068630
4-amino-1-[5-(difluoromethyl)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 144900272
4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 175943263
1-[(2R,3S,4S,5R)-5-(fluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 122516438
4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one
CID 123770944
4-amino-1-[(2R,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one
CID 118294340
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
CID 118299633

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 118294355) is 4-amino-5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1nc(=O)n([C@@H]2O[C@@](COCc3ccccc3)(C(F)F)[C@@H](OCc3ccccc3)[C@H]2O)cc1Cl.
What is the InChIKey of 4-amino-5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is LLDDOKCYEYQKEC-RRZZWSPOSA-N. The full InChI is InChI=1S/C24H24ClF2N3O5/c25-17-11-30(23(32)29-20(17)28)21-18(31)19(34-13-16-9-5-2-6-10-16)24(35-21,22(26)27)14-33-12-15-7-3-1-4-8-15/h1-11,18-19,21-22,31H,12-14H2,(H2,28,29,32)/t18-,19+,21-,24-/m1/s1.
What are the key properties of 4-amino-5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 507.92 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 118294355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).