O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate

C14H19N3O8S2 — CID 54672592

IUPACO-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC(=S)N2CCS(=O)(=O)CC2)c(=O)[nH]1
InChIInChI=1S/C14H19N3O8S2/c18-7-8-10(20)11(12(24-8)17-2-1-9(19)15-13(17)21)25-14(26)16-3-5-27(22,23)6-4-16/h1-2,8,10-12,18,20H,3-7H2,(H,15,19,21)/t8-,10-,11-,12-/m1/s1
InChIKeyFHNZIBQDCMULOI-HJQYOEGKSA-N
MW421.45 g/mol
LogP-2.81
Rot. Bonds3

About O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate

O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate (PubChem CID 54672592) has the molecular formula C14H19N3O8S2 and a molecular weight of 421.45 g/mol. Its IUPAC name is O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate.

Molecular Properties

Compound NameO-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate
PubChem CID54672592
Molecular FormulaC14H19N3O8S2
Molecular Weight421.45 g/mol
Exact Mass421.06
IUPAC NameO-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC(=S)N2CCS(=O)(=O)CC2)c(=O)[nH]1
InChIInChI=1S/C14H19N3O8S2/c18-7-8-10(20)11(12(24-8)17-2-1-9(19)15-13(17)21)25-14(26)16-3-5-27(22,23)6-4-16/h1-2,8,10-12,18,20H,3-7H2,(H,15,19,21)/t8-,10-,11-,12-/m1/s1
InChIKeyFHNZIBQDCMULOI-HJQYOEGKSA-N
XLogP-2.81
TPSA151.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 5-2.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
1-[(2R,3R,4S,5R)-3-(fluoromethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 138470105
1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 166759256
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
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-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
dilithium;[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate
CID 90473529
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
1-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 100911070

Frequently Asked Questions

What is the IUPAC name of O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate?
The IUPAC name of O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate (CID 54672592) is O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate.
What is the SMILES notation for O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate?
The canonical SMILES for O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate is O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC(=S)N2CCS(=O)(=O)CC2)c(=O)[nH]1.
What is the InChIKey of O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate?
The InChIKey is FHNZIBQDCMULOI-HJQYOEGKSA-N. The full InChI is InChI=1S/C14H19N3O8S2/c18-7-8-10(20)11(12(24-8)17-2-1-9(19)15-13(17)21)25-14(26)16-3-5-27(22,23)6-4-16/h1-2,8,10-12,18,20H,3-7H2,(H,15,19,21)/t8-,10-,11-,12-/m1/s1.
What are the key properties of O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate?
O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate has a molecular weight of 421.45 g/mol, XLogP of -2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate is sourced from PubChem (CID 54672592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).