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1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]pyrimidin-2-one

C18H20F2N3O8P — CID 166059881

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]pyrimidin-2-one
SMILESCOc1ccc(C2COP(=O)(Nc3ccn([C@@H]4O[C@H](CO)[C@@H](O)C4(F)F)c(=O)n3)O2)cc1
InChIInChI=1S/C18H20F2N3O8P/c1-28-11-4-2-10(3-5-11)13-9-29-32(27,31-13)22-14-6-7-23(17(26)21-14)16-18(19,20)15(25)12(8-24)30-16/h2-7,12-13,15-16,24-25H,8-9H2,1H3,(H,21,22,26,27)/t12-,13?,15-,16-,32?/m1/s1
InChIKeyPVVKPQHPNDHSQQ-LQCUJVMXSA-N
MW475.34 g/mol
LogP1.45
Rot. Bonds6

About 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]pyrimidin-2-one

1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]pyrimidin-2-one (PubChem CID 166059881) has the molecular formula C18H20F2N3O8P and a molecular weight of 475.34 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]pyrimidin-2-one
PubChem CID166059881
Molecular FormulaC18H20F2N3O8P
Molecular Weight475.34 g/mol
Exact Mass475.10
IUPAC Name1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]pyrimidin-2-one
SMILESCOc1ccc(C2COP(=O)(Nc3ccn([C@@H]4O[C@H](CO)[C@@H](O)C4(F)F)c(=O)n3)O2)cc1
InChIInChI=1S/C18H20F2N3O8P/c1-28-11-4-2-10(3-5-11)13-9-29-32(27,31-13)22-14-6-7-23(17(26)21-14)16-18(19,20)15(25)12(8-24)30-16/h2-7,12-13,15-16,24-25H,8-9H2,1H3,(H,21,22,26,27)/t12-,13?,15-,16-,32?/m1/s1
InChIKeyPVVKPQHPNDHSQQ-LQCUJVMXSA-N
XLogP1.45
TPSA141.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]pyrimidin-2-one?
The IUPAC name of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]pyrimidin-2-one (CID 166059881) is 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]pyrimidin-2-one?
The canonical SMILES for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]pyrimidin-2-one is COc1ccc(C2COP(=O)(Nc3ccn([C@@H]4O[C@H](CO)[C@@H](O)C4(F)F)c(=O)n3)O2)cc1.
What is the InChIKey of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]pyrimidin-2-one?
The InChIKey is PVVKPQHPNDHSQQ-LQCUJVMXSA-N. The full InChI is InChI=1S/C18H20F2N3O8P/c1-28-11-4-2-10(3-5-11)13-9-29-32(27,31-13)22-14-6-7-23(17(26)21-14)16-18(19,20)15(25)12(8-24)30-16/h2-7,12-13,15-16,24-25H,8-9H2,1H3,(H,21,22,26,27)/t12-,13?,15-,16-,32?/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]pyrimidin-2-one?
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]pyrimidin-2-one has a molecular weight of 475.34 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]pyrimidin-2-one is sourced from PubChem (CID 166059881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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