O-[2-(deuteriomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] imidazole-1-carbothioate

C14H16N4O4S — CID 154594063

IUPACO-[2-(deuteriomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] imidazole-1-carbothioate
SMILES[2H]CC1OC(n2cc(C)c(=O)[nH]c2=O)CC1OC(=S)n1ccnc1
InChIInChI=1S/C14H16N4O4S/c1-8-6-18(13(20)16-12(8)19)11-5-10(9(2)21-11)22-14(23)17-4-3-15-7-17/h3-4,6-7,9-11H,5H2,1-2H3,(H,16,19,20)/i2D
InChIKeyPGHHNGVZRIRRLO-VMNATFBRSA-N
MW337.38 g/mol
LogP0.57
Rot. Bonds3

About O-[2-(deuteriomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] imidazole-1-carbothioate

O-[2-(deuteriomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] imidazole-1-carbothioate (PubChem CID 154594063) has the molecular formula C14H16N4O4S and a molecular weight of 337.38 g/mol. Its IUPAC name is O-[2-(deuteriomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] imidazole-1-carbothioate.

Molecular Properties

Compound NameO-[2-(deuteriomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] imidazole-1-carbothioate
PubChem CID154594063
Molecular FormulaC14H16N4O4S
Molecular Weight337.38 g/mol
Exact Mass337.10
IUPAC NameO-[2-(deuteriomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] imidazole-1-carbothioate
SMILES[2H]CC1OC(n2cc(C)c(=O)[nH]c2=O)CC1OC(=S)n1ccnc1
InChIInChI=1S/C14H16N4O4S/c1-8-6-18(13(20)16-12(8)19)11-5-10(9(2)21-11)22-14(23)17-4-3-15-7-17/h3-4,6-7,9-11H,5H2,1-2H3,(H,16,19,20)/i2D
InChIKeyPGHHNGVZRIRRLO-VMNATFBRSA-N
XLogP0.57
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
1-[(2R,4S,5R)-4-methoxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 142489157
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
1-[(1S,3R)-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidine-2,4-dione
CID 139505571
methyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate
CID 23256888
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
5-methyl-1-[(2R,4S,5R)-4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 90912443
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate
CID 44661081
1-[(2S,4S,5S)-4-(3-fluoropropoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25032417
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15101776
1-[(2R,4S,5R)-5-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-4-pyridin-4-yloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101464811

Frequently Asked Questions

What is the IUPAC name of O-[2-(deuteriomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] imidazole-1-carbothioate?
The IUPAC name of O-[2-(deuteriomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] imidazole-1-carbothioate (CID 154594063) is O-[2-(deuteriomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] imidazole-1-carbothioate.
What is the SMILES notation for O-[2-(deuteriomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] imidazole-1-carbothioate?
The canonical SMILES for O-[2-(deuteriomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] imidazole-1-carbothioate is [2H]CC1OC(n2cc(C)c(=O)[nH]c2=O)CC1OC(=S)n1ccnc1.
What is the InChIKey of O-[2-(deuteriomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] imidazole-1-carbothioate?
The InChIKey is PGHHNGVZRIRRLO-VMNATFBRSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-8-6-18(13(20)16-12(8)19)11-5-10(9(2)21-11)22-14(23)17-4-3-15-7-17/h3-4,6-7,9-11H,5H2,1-2H3,(H,16,19,20)/i2D.
What are the key properties of O-[2-(deuteriomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] imidazole-1-carbothioate?
O-[2-(deuteriomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] imidazole-1-carbothioate has a molecular weight of 337.38 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(deuteriomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] imidazole-1-carbothioate is sourced from PubChem (CID 154594063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).