1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione

C10H11F2N5O4 — CID 11998506

IUPAC1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@H]1C[C@H](n2cc(C([18F])[18F])c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C10H11F2N5O4/c11-8(12)4-2-17(10(20)14-9(4)19)7-1-5(15-16-13)6(3-18)21-7/h2,5-8,18H,1,3H2,(H,14,19,20)/t5-,6+,7+/m0/s1/i11-1,12-1
InChIKeyJULKBVLTIKVMNL-SRRFXYPFSA-N
MW301.23 g/mol
LogP0.43
Rot. Bonds4

About 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione

1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione (PubChem CID 11998506) has the molecular formula C10H11F2N5O4 and a molecular weight of 301.23 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione
PubChem CID11998506
Molecular FormulaC10H11F2N5O4
Molecular Weight301.23 g/mol
Exact Mass301.08
IUPAC Name1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@H]1C[C@H](n2cc(C([18F])[18F])c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C10H11F2N5O4/c11-8(12)4-2-17(10(20)14-9(4)19)7-1-5(15-16-13)6(3-18)21-7/h2,5-8,18H,1,3H2,(H,14,19,20)/t5-,6+,7+/m0/s1/i11-1,12-1
InChIKeyJULKBVLTIKVMNL-SRRFXYPFSA-N
XLogP0.43
TPSA133.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 50.43
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-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 14351976
5-azido-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10424498
1-[(2R,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
CID 46780519
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2,4,6,8,9,10-hexaoxa-1,3,5,7-tetrarsatricyclo[3.3.1.13,7]decane
CID 53239239
1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione
CID 11724619
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione
CID 169493538
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(dodecoxymethyl)pyrimidine-2,4-dione
CID 71771009
5-[(1R)-1-azido-2-bromoethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121487125
5-(1-bromo-2-fluoro-2-iodoethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 5271699
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
N-[[(2R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]formamide
CID 21145602

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione (CID 11998506) is 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione is [N-]=[N+]=N[C@H]1C[C@H](n2cc(C([18F])[18F])c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione?
The InChIKey is JULKBVLTIKVMNL-SRRFXYPFSA-N. The full InChI is InChI=1S/C10H11F2N5O4/c11-8(12)4-2-17(10(20)14-9(4)19)7-1-5(15-16-13)6(3-18)21-7/h2,5-8,18H,1,3H2,(H,14,19,20)/t5-,6+,7+/m0/s1/i11-1,12-1.
What are the key properties of 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione?
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione has a molecular weight of 301.23 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 11998506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).