1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one

C11H17F2N3O4P2 — CID 59887310

IUPAC1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one
SMILESCPNc1ccn(C2OC(COPC)C(O)C2(F)F)c(=O)n1
InChIInChI=1S/C11H17F2N3O4P2/c1-21-15-7-3-4-16(10(18)14-7)9-11(12,13)8(17)6(20-9)5-19-22-2/h3-4,6,8-9,17,21-22H,5H2,1-2H3,(H,14,15,18)
InChIKeyFIZIMEUDLUFPKA-UHFFFAOYSA-N
MW355.22 g/mol
LogP1.01
Rot. Bonds6

About 1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one

1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one (PubChem CID 59887310) has the molecular formula C11H17F2N3O4P2 and a molecular weight of 355.22 g/mol. Its IUPAC name is 1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one
PubChem CID59887310
Molecular FormulaC11H17F2N3O4P2
Molecular Weight355.22 g/mol
Exact Mass355.07
IUPAC Name1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one
SMILESCPNc1ccn(C2OC(COPC)C(O)C2(F)F)c(=O)n1
InChIInChI=1S/C11H17F2N3O4P2/c1-21-15-7-3-4-16(10(18)14-7)9-11(12,13)8(17)6(20-9)5-19-22-2/h3-4,6,8-9,17,21-22H,5H2,1-2H3,(H,14,15,18)
InChIKeyFIZIMEUDLUFPKA-UHFFFAOYSA-N
XLogP1.01
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4,4-difluoro-3-hydroxy-5-[4-(methylphosphanylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl-methyl-oxophosphanium
CID 18738108
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
CID 126624703
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 155928654
4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(prop-1-enoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 167685078
N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 90349168
[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamic acid
CID 139373141
heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 129048342
2-(dimethylamino)ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957816
N-acetyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid
CID 163592550
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one?
The IUPAC name of 1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one (CID 59887310) is 1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one.
What is the SMILES notation for 1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one?
The canonical SMILES for 1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one is CPNc1ccn(C2OC(COPC)C(O)C2(F)F)c(=O)n1.
What is the InChIKey of 1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one?
The InChIKey is FIZIMEUDLUFPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O4P2/c1-21-15-7-3-4-16(10(18)14-7)9-11(12,13)8(17)6(20-9)5-19-22-2/h3-4,6,8-9,17,21-22H,5H2,1-2H3,(H,14,15,18).
What are the key properties of 1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one?
1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one has a molecular weight of 355.22 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one is sourced from PubChem (CID 59887310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).