1-[(2R,4S,5R)-3-(disulfanyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C9H12N2O5S2 — CID 159008380

IUPAC1-[(2R,4S,5R)-3-(disulfanyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@H](O)C2SS)c(=O)[nH]1
InChIInChI=1S/C9H12N2O5S2/c12-3-4-6(14)7(18-17)8(16-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14,17H,3H2,(H,10,13,15)/t4-,6+,7?,8-/m1/s1
InChIKeyNLXIQPHWVCTDEV-JDNPWWSISA-N
MW292.34 g/mol
LogP-1.27
Rot. Bonds3

About 1-[(2R,4S,5R)-3-(disulfanyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-3-(disulfanyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 159008380) has the molecular formula C9H12N2O5S2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-3-(disulfanyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-3-(disulfanyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID159008380
Molecular FormulaC9H12N2O5S2
Molecular Weight292.34 g/mol
Exact Mass292.02
IUPAC Name1-[(2R,4S,5R)-3-(disulfanyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@H](O)C2SS)c(=O)[nH]1
InChIInChI=1S/C9H12N2O5S2/c12-3-4-6(14)7(18-17)8(16-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14,17H,3H2,(H,10,13,15)/t4-,6+,7?,8-/m1/s1
InChIKeyNLXIQPHWVCTDEV-JDNPWWSISA-N
XLogP-1.27
TPSA104.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylsulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 69050014
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-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
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-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;dioxovanadium
CID 87329408
1-[(3S)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 171699529
1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118944111
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 3007908
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 23616153

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-3-(disulfanyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-3-(disulfanyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 159008380) is 1-[(2R,4S,5R)-3-(disulfanyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-3-(disulfanyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-3-(disulfanyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)C2SS)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,4S,5R)-3-(disulfanyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is NLXIQPHWVCTDEV-JDNPWWSISA-N. The full InChI is InChI=1S/C9H12N2O5S2/c12-3-4-6(14)7(18-17)8(16-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14,17H,3H2,(H,10,13,15)/t4-,6+,7?,8-/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-3-(disulfanyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-3-(disulfanyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 292.34 g/mol, XLogP of -1.27, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-3-(disulfanyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 159008380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).