1-[(2S,3R,4S,5R)-5-azido-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C9H10FN5O6 — CID 175698433

IUPAC1-[(2S,3R,4S,5R)-5-azido-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@](F)(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H10FN5O6/c10-9(15-2-1-4(17)12-7(15)20)6(19)5(18)8(3-16,21-9)13-14-11/h1-2,5-6,16,18-19H,3H2,(H,12,17,20)/t5-,6+,8+,9-/m0/s1
InChIKeyOJNWOECPFCWBDF-LWIVVEGESA-N
MW303.21 g/mol
LogP-2.13
Rot. Bonds3

About 1-[(2S,3R,4S,5R)-5-azido-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2S,3R,4S,5R)-5-azido-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 175698433) has the molecular formula C9H10FN5O6 and a molecular weight of 303.21 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5R)-5-azido-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,3R,4S,5R)-5-azido-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID175698433
Molecular FormulaC9H10FN5O6
Molecular Weight303.21 g/mol
Exact Mass303.06
IUPAC Name1-[(2S,3R,4S,5R)-5-azido-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@](F)(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H10FN5O6/c10-9(15-2-1-4(17)12-7(15)20)6(19)5(18)8(3-16,21-9)13-14-11/h1-2,5-6,16,18-19H,3H2,(H,12,17,20)/t5-,6+,8+,9-/m0/s1
InChIKeyOJNWOECPFCWBDF-LWIVVEGESA-N
XLogP-2.13
TPSA173.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 5-2.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Related Compounds

1-[(2S,5S)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123452289
1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 56959461
1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 42637091
1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123987863
1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 25050792
1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 91885104
1-[(2R,3S,4S,5R)-5-azido-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 56961027
1-[(2S,3R,4R,5R)-2,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66682129
1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 54768899
1-[(2R,4R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 122450028
1-[(2R,3S,4S,5S)-5-azido-4-fluoro-3-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 42638091
1-[(2S,3S,5R)-5-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175678174

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5R)-5-azido-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,3R,4S,5R)-5-azido-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 175698433) is 1-[(2S,3R,4S,5R)-5-azido-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,3R,4S,5R)-5-azido-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,3R,4S,5R)-5-azido-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is [N-]=[N+]=N[C@]1(CO)O[C@@](F)(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2S,3R,4S,5R)-5-azido-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is OJNWOECPFCWBDF-LWIVVEGESA-N. The full InChI is InChI=1S/C9H10FN5O6/c10-9(15-2-1-4(17)12-7(15)20)6(19)5(18)8(3-16,21-9)13-14-11/h1-2,5-6,16,18-19H,3H2,(H,12,17,20)/t5-,6+,8+,9-/m0/s1.
What are the key properties of 1-[(2S,3R,4S,5R)-5-azido-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2S,3R,4S,5R)-5-azido-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 303.21 g/mol, XLogP of -2.13, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5R)-5-azido-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 175698433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).