1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one

C9H15FN2O5S — CID 89181684

IUPAC1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
SMILESO=C1NC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@]1(F)S
InChIInChI=1S/C9H15FN2O5S/c10-9(18)6(15)4(3-13)17-7(9)12-2-1-5(14)11-8(12)16/h4-7,13-15,18H,1-3H2,(H,11,16)/t4-,5?,6-,7-,9+/m1/s1
InChIKeyJJXDNHQXYDQYEI-INWVSASTSA-N
MW282.29 g/mol
LogP-1.61
Rot. Bonds2

About 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one

1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one (PubChem CID 89181684) has the molecular formula C9H15FN2O5S and a molecular weight of 282.29 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
PubChem CID89181684
Molecular FormulaC9H15FN2O5S
Molecular Weight282.29 g/mol
Exact Mass282.07
IUPAC Name1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
SMILESO=C1NC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@]1(F)S
InChIInChI=1S/C9H15FN2O5S/c10-9(18)6(15)4(3-13)17-7(9)12-2-1-5(14)11-8(12)16/h4-7,13-15,18H,1-3H2,(H,11,16)/t4-,5?,6-,7-,9+/m1/s1
InChIKeyJJXDNHQXYDQYEI-INWVSASTSA-N
XLogP-1.61
TPSA102.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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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-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
CID 143794843
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-[(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
1-[(2R,3R,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 156589113
2'-Deoxy-2',2'-difluorouridine-13C,15N2
CID 71434085
4-amino-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinan-2-one;[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3-diazinan-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,5R)-5-(4-amino-2-oxo-1,3-diazinan-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,5R)-5-(4-amino-2-oxo-1,3-diazinan-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 158847694
1-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 171699340
3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one
CID 162572960
4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2-thione
CID 171137854

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one?
The IUPAC name of 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one (CID 89181684) is 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one?
The canonical SMILES for 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one is O=C1NC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@]1(F)S.
What is the InChIKey of 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one?
The InChIKey is JJXDNHQXYDQYEI-INWVSASTSA-N. The full InChI is InChI=1S/C9H15FN2O5S/c10-9(18)6(15)4(3-13)17-7(9)12-2-1-5(14)11-8(12)16/h4-7,13-15,18H,1-3H2,(H,11,16)/t4-,5?,6-,7-,9+/m1/s1.
What are the key properties of 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one?
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one has a molecular weight of 282.29 g/mol, XLogP of -1.61, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one is sourced from PubChem (CID 89181684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).