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

C39H60F4N8O25 — CID 160640444

About 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

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 (PubChem CID 160640444) has the molecular formula C39H60F4N8O25 and a molecular weight of 1116.93 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160640444
• Molecular Formula: C39H60F4N8O25
• Molecular Weight: 1116.93 g/mol
• Exact Mass: 1116.36
• IUPAC Name: 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
• SMILES: O=C1NC(O)CCN1C1O[C@H](CO)[C@@H](O)[C@]1(F)C(=O)O.O=C1NC(O)CCN1C1O[C@H](CO)[C@@H](O)[C@]1(O)F.O=C[C@@]1(F)C(N2CCC(O)NC2=O)O[C@H](CO)[C@H]1O.O=C[C@]1(F)C(N2CCC(O)NC2=O)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C10H15FN2O7.2C10H15FN2O6.C9H15FN2O6/c11-10(8(17)18)6(16)4(3-14)20-7(10)13-2-1-5(15)12-9(13)19;2*11-10(4-15)7(17)5(3-14)19-8(10)13-2-1-6(16)12-9(13)18;10-9(17)6(15)4(3-13)18-7(9)12-2-1-5(14)11-8(12)16/h4-7,14-16H,1-3H2,(H,12,19)(H,17,18);2*4-8,14,16-17H,1-3H2,(H,12,18);4-7,13-15,17H,1-3H2,(H,11,16)/t4-,5?,6-,7?,10-;5-,6?,7-,8?,10+;5-,6?,7-,8?,10-;4-,5?,6-,7?,9-/m1111/s1
• InChIKey: RJCHYDCRJLPBIB-QOCNJIFQSA-N
• XLogP: -9.54
• TPSA: 500.71 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.93
LogP ≤ 5	-9.54
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C1NC(O)CCN1C1O[C@H](CO)[C@@H](O)[C@]1(F)C(=O)O.O=C1NC(O)CCN1C1O[C@H](CO)[C@@H](O)[C@]1(O)F.O=C[C@@]1(F)C(N2CCC(O)NC2=O)O[C@H](CO)[C@H]1O.O=C[C@]1(F)C(N2CCC(O)NC2=O)O[C@H](CO)[C@H]1O.

What is the InChIKey of 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?

The InChIKey is RJCHYDCRJLPBIB-QOCNJIFQSA-N. The full InChI is InChI=1S/C10H15FN2O7.2C10H15FN2O6.C9H15FN2O6/c11-10(8(17)18)6(16)4(3-14)20-7(10)13-2-1-5(15)12-9(13)19;2*11-10(4-15)7(17)5(3-14)19-8(10)13-2-1-6(16)12-9(13)18;10-9(17)6(15)4(3-13)18-7(9)12-2-1-5(14)11-8(12)16/h4-7,14-16H,1-3H2,(H,12,19)(H,17,18);2*4-8,14,16-17H,1-3H2,(H,12,18);4-7,13-15,17H,1-3H2,(H,11,16)/t4-,5?,6-,7?,10-;5-,6?,7-,8?,10+;5-,6?,7-,8?,10-;4-,5?,6-,7?,9-/m1111/s1.

What are the key properties of 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?

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 has a molecular weight of 1116.93 g/mol, XLogP of -9.54, 11 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160640444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).