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

C9H12N2O5S — CID 87921655

IUPAC1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
SMILESO=C1NC(=O)N([C@H]2C[C@@H](O)[C@H](CO)O2)CC1=S
InChIInChI=1S/C9H12N2O5S/c12-3-5-4(13)1-7(16-5)11-2-6(17)8(14)10-9(11)15/h4-5,7,12-13H,1-3H2,(H,10,14,15)/t4-,5+,7-/m1/s1
InChIKeyGOBVIDOMUZNIKN-JCGDXUMPSA-N
MW260.27 g/mol
LogP-1.62
Rot. Bonds2

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

1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione (PubChem CID 87921655) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is 1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
PubChem CID87921655
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Name1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
SMILESO=C1NC(=O)N([C@H]2C[C@@H](O)[C@H](CO)O2)CC1=S
InChIInChI=1S/C9H12N2O5S/c12-3-5-4(13)1-7(16-5)11-2-6(17)8(14)10-9(11)15/h4-5,7,12-13H,1-3H2,(H,10,14,15)/t4-,5+,7-/m1/s1
InChIKeyGOBVIDOMUZNIKN-JCGDXUMPSA-N
XLogP-1.62
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87928840
5-(ethoxymethylidene)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 67912016
6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4,5,8-tetrahydropyrimido[4,5-c]pyridazin-7-one
CID 70213696
3-amino-N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-ylidene]methyl]propanamide
CID 175076144
(5R)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 90295344
5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 72513072
6-amino-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-5-ium-2-one
CID 140732809
4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2-thione
CID 171137854
[(2R,3S,5R)-5-(5-diazo-2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 18608218
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)-1,3-diazinane-2,4-dione
CID 90844959
2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-6-one
CID 21036329
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-(phenylmethoxymethyl)-1,3-diazinane-2,4-dione
CID 67113799

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione (CID 87921655) is 1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione is O=C1NC(=O)N([C@H]2C[C@@H](O)[C@H](CO)O2)CC1=S.
What is the InChIKey of 1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione?
The InChIKey is GOBVIDOMUZNIKN-JCGDXUMPSA-N. The full InChI is InChI=1S/C9H12N2O5S/c12-3-5-4(13)1-7(16-5)11-2-6(17)8(14)10-9(11)15/h4-5,7,12-13H,1-3H2,(H,10,14,15)/t4-,5+,7-/m1/s1.
What are the key properties of 1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione?
1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione has a molecular weight of 260.27 g/mol, XLogP of -1.62, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione is sourced from PubChem (CID 87921655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).