[(2S,3S,5R)-3-[5-(chloromethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

C15H18ClN5O5 — CID 14606817

IUPAC[(2S,3S,5R)-3-[5-(chloromethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1n1nncc1CCl
InChIInChI=1S/C15H18ClN5O5/c1-8-6-20(15(24)18-14(8)23)13-3-11(12(26-13)7-25-9(2)22)21-10(4-16)5-17-19-21/h5-6,11-13H,3-4,7H2,1-2H3,(H,18,23,24)/t11-,12+,13+/m0/s1
InChIKeyMNNHTJVUOIHDEN-YNEHKIRRSA-N
MW383.79 g/mol
LogP0.27
Rot. Bonds5

About [(2S,3S,5R)-3-[5-(chloromethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

[(2S,3S,5R)-3-[5-(chloromethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 14606817) has the molecular formula C15H18ClN5O5 and a molecular weight of 383.79 g/mol. Its IUPAC name is [(2S,3S,5R)-3-[5-(chloromethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,5R)-3-[5-(chloromethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID14606817
Molecular FormulaC15H18ClN5O5
Molecular Weight383.79 g/mol
Exact Mass383.10
IUPAC Name[(2S,3S,5R)-3-[5-(chloromethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1n1nncc1CCl
InChIInChI=1S/C15H18ClN5O5/c1-8-6-20(15(24)18-14(8)23)13-3-11(12(26-13)7-25-9(2)22)21-10(4-16)5-17-19-21/h5-6,11-13H,3-4,7H2,1-2H3,(H,18,23,24)/t11-,12+,13+/m0/s1
InChIKeyMNNHTJVUOIHDEN-YNEHKIRRSA-N
XLogP0.27
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
1-[(2R,5S)-5-(hydroxymethyl)-4-(5-methyltriazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145631
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[[(2S,3S,5R)-3-[5-(azidomethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 53389039
1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[5-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 122178204
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[5-[(7-methoxynaphthalen-2-yl)oxymethyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 72712493
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 90424481
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139186922
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-3-[5-(chloromethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,5R)-3-[5-(chloromethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 14606817) is [(2S,3S,5R)-3-[5-(chloromethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,5R)-3-[5-(chloromethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,5R)-3-[5-(chloromethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1n1nncc1CCl.
What is the InChIKey of [(2S,3S,5R)-3-[5-(chloromethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is MNNHTJVUOIHDEN-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H18ClN5O5/c1-8-6-20(15(24)18-14(8)23)13-3-11(12(26-13)7-25-9(2)22)21-10(4-16)5-17-19-21/h5-6,11-13H,3-4,7H2,1-2H3,(H,18,23,24)/t11-,12+,13+/m0/s1.
What are the key properties of [(2S,3S,5R)-3-[5-(chloromethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
[(2S,3S,5R)-3-[5-(chloromethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 383.79 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-3-[5-(chloromethyl)triazol-1-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 14606817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).