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

C9H10FN5O5 — CID 123987863

IUPAC1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@@]1(CO)O[C@H](n2ccc(=O)[nH]c2=O)C(F)C1O
InChIInChI=1S/C9H10FN5O5/c10-5-6(18)9(3-16,13-14-11)20-7(5)15-2-1-4(17)12-8(15)19/h1-2,5-7,16,18H,3H2,(H,12,17,19)/t5?,6?,7-,9-/m0/s1
InChIKeySNWCOSVWPQSOEU-KXJFLZQGSA-N
MW287.21 g/mol
LogP-1.24
Rot. Bonds3

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

1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 123987863) has the molecular formula C9H10FN5O5 and a molecular weight of 287.21 g/mol. Its IUPAC name is 1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID123987863
Molecular FormulaC9H10FN5O5
Molecular Weight287.21 g/mol
Exact Mass287.07
IUPAC Name1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@@]1(CO)O[C@H](n2ccc(=O)[nH]c2=O)C(F)C1O
InChIInChI=1S/C9H10FN5O5/c10-5-6(18)9(3-16,13-14-11)20-7(5)15-2-1-4(17)12-8(15)19/h1-2,5-7,16,18H,3H2,(H,12,17,19)/t5?,6?,7-,9-/m0/s1
InChIKeySNWCOSVWPQSOEU-KXJFLZQGSA-N
XLogP-1.24
TPSA153.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 25050792
1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 42637091
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,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 54768899
1-[(2R,3S,4S,5R)-5-azido-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 56961027
1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 175678243
1-[(2R,3S,4S,5S)-5-azido-4-fluoro-3-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 42638091
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,4R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 122450028
1-[(3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118233305
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,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 123987863) is 1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is [N-]=[N+]=N[C@@]1(CO)O[C@H](n2ccc(=O)[nH]c2=O)C(F)C1O.
What is the InChIKey of 1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is SNWCOSVWPQSOEU-KXJFLZQGSA-N. The full InChI is InChI=1S/C9H10FN5O5/c10-5-6(18)9(3-16,13-14-11)20-7(5)15-2-1-4(17)12-8(15)19/h1-2,5-7,16,18H,3H2,(H,12,17,19)/t5?,6?,7-,9-/m0/s1.
What are the key properties of 1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 287.21 g/mol, XLogP of -1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 123987863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).