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

C9H16N2O4S — CID 171137854

IUPAC4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2-thione
SMILESOC[C@H]1O[C@@H](N2CCC(O)NC2=S)C[C@@H]1O
InChIInChI=1S/C9H16N2O4S/c12-4-6-5(13)3-8(15-6)11-2-1-7(14)10-9(11)16/h5-8,12-14H,1-4H2,(H,10,16)/t5-,6+,7?,8+/m0/s1
InChIKeyIUGSMLYHKJCGJG-CZLDRYSHSA-N
MW248.30 g/mol
LogP-1.65
Rot. Bonds2

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

4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2-thione (PubChem CID 171137854) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2-thione.

Molecular Properties

Compound Name4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2-thione
PubChem CID171137854
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2-thione
SMILESOC[C@H]1O[C@@H](N2CCC(O)NC2=S)C[C@@H]1O
InChIInChI=1S/C9H16N2O4S/c12-4-6-5(13)3-8(15-6)11-2-1-7(14)10-9(11)16/h5-8,12-14H,1-4H2,(H,10,16)/t5-,6+,7?,8+/m0/s1
InChIKeyIUGSMLYHKJCGJG-CZLDRYSHSA-N
XLogP-1.65
TPSA85.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87921655
3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione
CID 58776098
2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-6-one
CID 21036329
(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
2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5-sulfanylidene-1,2,4-triazin-3-one
CID 175676291
6-amino-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-5-ium-2-one
CID 140732809
(2R,3S,5R)-2-(hydroxymethyl)-5-pyrrol-1-yloxolan-3-ol
CID 101024789
(2R,5R)-5-(6-amino-2-methylidene-1,4-dihydro-1,3,5-triazin-3-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 90295339
5-fluoro-2-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-6-one
CID 163880469
3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydrobenzimidazol-2-ol
CID 174006603

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2-thione?
The IUPAC name of 4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2-thione (CID 171137854) is 4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2-thione.
What is the SMILES notation for 4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2-thione?
The canonical SMILES for 4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2-thione is OC[C@H]1O[C@@H](N2CCC(O)NC2=S)C[C@@H]1O.
What is the InChIKey of 4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2-thione?
The InChIKey is IUGSMLYHKJCGJG-CZLDRYSHSA-N. The full InChI is InChI=1S/C9H16N2O4S/c12-4-6-5(13)3-8(15-6)11-2-1-7(14)10-9(11)16/h5-8,12-14H,1-4H2,(H,10,16)/t5-,6+,7?,8+/m0/s1.
What are the key properties of 4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2-thione?
4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2-thione has a molecular weight of 248.30 g/mol, XLogP of -1.65, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2-thione is sourced from PubChem (CID 171137854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).