1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one

C9H14F2N2O4 — CID 143794843

IUPAC1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
SMILESO=C1NC(O)CCN1C1O[C@H](CO)CC1(F)F
InChIInChI=1S/C9H14F2N2O4/c10-9(11)3-5(4-14)17-7(9)13-2-1-6(15)12-8(13)16/h5-7,14-15H,1-4H2,(H,12,16)/t5-,6?,7?/m0/s1
InChIKeyUSJGMMUMUSAHFL-VTSJMVTISA-N
MW252.22 g/mol
LogP-0.54
Rot. Bonds2

About 1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one

1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one (PubChem CID 143794843) has the molecular formula C9H14F2N2O4 and a molecular weight of 252.22 g/mol. Its IUPAC name is 1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
PubChem CID143794843
Molecular FormulaC9H14F2N2O4
Molecular Weight252.22 g/mol
Exact Mass252.09
IUPAC Name1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
SMILESO=C1NC(O)CCN1C1O[C@H](CO)CC1(F)F
InChIInChI=1S/C9H14F2N2O4/c10-9(11)3-5(4-14)17-7(9)13-2-1-6(15)12-8(13)16/h5-7,14-15H,1-4H2,(H,12,16)/t5-,6?,7?/m0/s1
InChIKeyUSJGMMUMUSAHFL-VTSJMVTISA-N
XLogP-0.54
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
CID 25229672
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;(4R)-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
CID 161319637
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
CID 89181684
3-[(2S,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one
CID 126662652
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate
CID 146673023
1-[(3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)oxolane-3-carbaldehyde;(3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)oxolane-3-carbaldehyde;(3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)oxolane-3-carboxylic acid
CID 160640444
4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134312316
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
CID 25229671
2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl (NZ)-N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,3-diazinan-4-ylidene]carbamate
CID 142893392
1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91136916
5-fluoro-3-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidine-6-thione
CID 166116469
[(2S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methanol
CID 118682794

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one?
The IUPAC name of 1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one (CID 143794843) is 1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one?
The canonical SMILES for 1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one is O=C1NC(O)CCN1C1O[C@H](CO)CC1(F)F.
What is the InChIKey of 1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one?
The InChIKey is USJGMMUMUSAHFL-VTSJMVTISA-N. The full InChI is InChI=1S/C9H14F2N2O4/c10-9(11)3-5(4-14)17-7(9)13-2-1-6(15)12-8(13)16/h5-7,14-15H,1-4H2,(H,12,16)/t5-,6?,7?/m0/s1.
What are the key properties of 1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one?
1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one has a molecular weight of 252.22 g/mol, XLogP of -0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one is sourced from PubChem (CID 143794843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).