4-amino-1-[(2R,4R,5R)-5-[[(2S,4R)-4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

C18H18ClF3N3O7P — CID 155182817

IUPAC4-amino-1-[(2R,4R,5R)-5-[[(2S,4R)-4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CO[P@]3(=O)OCC[C@H](c4ccc(F)c(Cl)c4)O3)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C18H18ClF3N3O7P/c19-10-7-9(1-2-11(10)20)12-4-6-29-33(28,32-12)30-8-13-15(26)18(21,22)16(31-13)25-5-3-14(23)24-17(25)27/h1-3,5,7,12-13,15-16,26H,4,6,8H2,(H2,23,24,27)/t12-,13-,15-,16-,33+/m1/s1
InChIKeySUUOIWGUSXAZDL-LQRWWDETSA-N
MW511.78 g/mol
LogP2.81
Rot. Bonds5

About 4-amino-1-[(2R,4R,5R)-5-[[(2S,4R)-4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4R,5R)-5-[[(2S,4R)-4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 155182817) has the molecular formula C18H18ClF3N3O7P and a molecular weight of 511.78 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-5-[[(2S,4R)-4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4R,5R)-5-[[(2S,4R)-4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
PubChem CID155182817
Molecular FormulaC18H18ClF3N3O7P
Molecular Weight511.78 g/mol
Exact Mass511.05
IUPAC Name4-amino-1-[(2R,4R,5R)-5-[[(2S,4R)-4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CO[P@]3(=O)OCC[C@H](c4ccc(F)c(Cl)c4)O3)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C18H18ClF3N3O7P/c19-10-7-9(1-2-11(10)20)12-4-6-29-33(28,32-12)30-8-13-15(26)18(21,22)16(31-13)25-5-3-14(23)24-17(25)27/h1-3,5,7,12-13,15-16,26H,4,6,8H2,(H2,23,24,27)/t12-,13-,15-,16-,33+/m1/s1
InChIKeySUUOIWGUSXAZDL-LQRWWDETSA-N
XLogP2.81
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.78
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2R,4R,5R)-5-[[(2S,4R)-4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5R)-5-[[(2S,4R)-4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,4R,5R)-5-[[(2S,4R)-4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (CID 155182817) is 4-amino-1-[(2R,4R,5R)-5-[[(2S,4R)-4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-5-[[(2S,4R)-4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,4R,5R)-5-[[(2S,4R)-4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](CO[P@]3(=O)OCC[C@H](c4ccc(F)c(Cl)c4)O3)[C@@H](O)C2(F)F)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,4R,5R)-5-[[(2S,4R)-4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is SUUOIWGUSXAZDL-LQRWWDETSA-N. The full InChI is InChI=1S/C18H18ClF3N3O7P/c19-10-7-9(1-2-11(10)20)12-4-6-29-33(28,32-12)30-8-13-15(26)18(21,22)16(31-13)25-5-3-14(23)24-17(25)27/h1-3,5,7,12-13,15-16,26H,4,6,8H2,(H2,23,24,27)/t12-,13-,15-,16-,33+/m1/s1.
What are the key properties of 4-amino-1-[(2R,4R,5R)-5-[[(2S,4R)-4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,4R,5R)-5-[[(2S,4R)-4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 511.78 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4R,5R)-5-[[(2S,4R)-4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 155182817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).