1-[(2R,3S,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one

C11H14FN5O4 — CID 121430146

IUPAC1-[(2R,3S,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
SMILESC=C1NC(=O)C=CN1[C@@H]1O[C@@](CO)(CN=[N+]=[N-])[C@@H](O)[C@@H]1F
InChIInChI=1S/C11H14FN5O4/c1-6-15-7(19)2-3-17(6)10-8(12)9(20)11(5-18,21-10)4-14-16-13/h2-3,8-10,18,20H,1,4-5H2,(H,15,19)/t8-,9-,10+,11+/m0/s1
InChIKeyDVWGFOAZCOATKQ-UKKRHICBSA-N
MW299.26 g/mol
LogP-0.50
Rot. Bonds4

About 1-[(2R,3S,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one

1-[(2R,3S,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one (PubChem CID 121430146) has the molecular formula C11H14FN5O4 and a molecular weight of 299.26 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,3S,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
PubChem CID121430146
Molecular FormulaC11H14FN5O4
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name1-[(2R,3S,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
SMILESC=C1NC(=O)C=CN1[C@@H]1O[C@@](CO)(CN=[N+]=[N-])[C@@H](O)[C@@H]1F
InChIInChI=1S/C11H14FN5O4/c1-6-15-7(19)2-3-17(6)10-8(12)9(20)11(5-18,21-10)4-14-16-13/h2-3,8-10,18,20H,1,4-5H2,(H,15,19)/t8-,9-,10+,11+/m0/s1
InChIKeyDVWGFOAZCOATKQ-UKKRHICBSA-N
XLogP-0.50
TPSA130.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
The IUPAC name of 1-[(2R,3S,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one (CID 121430146) is 1-[(2R,3S,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2R,3S,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2R,3S,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one is C=C1NC(=O)C=CN1[C@@H]1O[C@@](CO)(CN=[N+]=[N-])[C@@H](O)[C@@H]1F.
What is the InChIKey of 1-[(2R,3S,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
The InChIKey is DVWGFOAZCOATKQ-UKKRHICBSA-N. The full InChI is InChI=1S/C11H14FN5O4/c1-6-15-7(19)2-3-17(6)10-8(12)9(20)11(5-18,21-10)4-14-16-13/h2-3,8-10,18,20H,1,4-5H2,(H,15,19)/t8-,9-,10+,11+/m0/s1.
What are the key properties of 1-[(2R,3S,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
1-[(2R,3S,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one has a molecular weight of 299.26 g/mol, XLogP of -0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 121430146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).