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

C9H11N5O4 — CID 21145594

IUPAC1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=NC1C[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H11N5O4/c10-13-12-6-3-5(4-15)18-8(6)14-2-1-7(16)11-9(14)17/h1-2,5-6,8,15H,3-4H2,(H,11,16,17)/t5-,6?,8+/m0/s1
InChIKeyKLUJHYLVSBGISP-OHEWIBQUSA-N
MW253.22 g/mol
LogP-0.50
Rot. Bonds3

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

1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 21145594) has the molecular formula C9H11N5O4 and a molecular weight of 253.22 g/mol. Its IUPAC name is 1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID21145594
Molecular FormulaC9H11N5O4
Molecular Weight253.22 g/mol
Exact Mass253.08
IUPAC Name1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=NC1C[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H11N5O4/c10-13-12-6-3-5(4-15)18-8(6)14-2-1-7(16)11-9(14)17/h1-2,5-6,8,15H,3-4H2,(H,11,16,17)/t5-,6?,8+/m0/s1
InChIKeyKLUJHYLVSBGISP-OHEWIBQUSA-N
XLogP-0.50
TPSA133.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
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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Related Compounds

1-[(2S,3R,5R)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 7179677
[[(2S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487661
ethane;1-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 144654171
1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350
1-[(2S,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 92531646
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 169053394
1-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 582840
1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71340951
1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione
CID 58940419
1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15755601
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 21145594) is 1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is [N-]=[N+]=NC1C[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is KLUJHYLVSBGISP-OHEWIBQUSA-N. The full InChI is InChI=1S/C9H11N5O4/c10-13-12-6-3-5(4-15)18-8(6)14-2-1-7(16)11-9(14)17/h1-2,5-6,8,15H,3-4H2,(H,11,16,17)/t5-,6?,8+/m0/s1.
What are the key properties of 1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 253.22 g/mol, XLogP of -0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 21145594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).