[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] thiocyanate

C10H11N3O5S — CID 57029049

IUPAC[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] thiocyanate
SMILESN#CSc1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H11N3O5S/c11-4-19-7-2-13(10(17)12-9(7)16)8-1-5(15)6(3-14)18-8/h2,5-6,8,14-15H,1,3H2,(H,12,16,17)/t5?,6-,8-/m0/s1
InChIKeyGOVKUNCYSORXMO-SXSZQIEUSA-N
MW285.28 g/mol
LogP-1.25
Rot. Bonds3

About [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] thiocyanate

[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] thiocyanate (PubChem CID 57029049) has the molecular formula C10H11N3O5S and a molecular weight of 285.28 g/mol. Its IUPAC name is [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] thiocyanate.

Molecular Properties

Compound Name[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] thiocyanate
PubChem CID57029049
Molecular FormulaC10H11N3O5S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC Name[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] thiocyanate
SMILESN#CSc1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H11N3O5S/c11-4-19-7-2-13(10(17)12-9(7)16)8-1-5(15)6(3-14)18-8/h2,5-6,8,14-15H,1,3H2,(H,12,16,17)/t5?,6-,8-/m0/s1
InChIKeyGOVKUNCYSORXMO-SXSZQIEUSA-N
XLogP-1.25
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
5-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70974098
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
(E)-3-[1-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enenitrile
CID 173475709
5-ethenyl-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 89341494
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-diazonium
CID 4555041
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;prop-1-ene
CID 67826659
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-methylprop-2-enoyl)pyrimidine-2,4-dione
CID 67939748
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
CID 71752342
[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid
CID 57268431
5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] thiocyanate?
The IUPAC name of [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] thiocyanate (CID 57029049) is [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] thiocyanate.
What is the SMILES notation for [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] thiocyanate?
The canonical SMILES for [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] thiocyanate is N#CSc1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] thiocyanate?
The InChIKey is GOVKUNCYSORXMO-SXSZQIEUSA-N. The full InChI is InChI=1S/C10H11N3O5S/c11-4-19-7-2-13(10(17)12-9(7)16)8-1-5(15)6(3-14)18-8/h2,5-6,8,14-15H,1,3H2,(H,12,16,17)/t5?,6-,8-/m0/s1.
What are the key properties of [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] thiocyanate?
[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] thiocyanate has a molecular weight of 285.28 g/mol, XLogP of -1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl] thiocyanate is sourced from PubChem (CID 57029049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).