1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione

C10H16N2O4S — CID 156594897

IUPAC1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
SMILESCC1CN([C@H]2C[C@H](S)[C@@H](CO)O2)C(=O)NC1=O
InChIInChI=1S/C10H16N2O4S/c1-5-3-12(10(15)11-9(5)14)8-2-7(17)6(4-13)16-8/h5-8,13,17H,2-4H2,1H3,(H,11,14,15)/t5?,6-,7+,8-/m1/s1
InChIKeyIUMSJXTYPNFGEP-KTUCCBJNSA-N
MW260.31 g/mol
LogP-0.42
Rot. Bonds2

About 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione

1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione (PubChem CID 156594897) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
PubChem CID156594897
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
SMILESCC1CN([C@H]2C[C@H](S)[C@@H](CO)O2)C(=O)NC1=O
InChIInChI=1S/C10H16N2O4S/c1-5-3-12(10(15)11-9(5)14)8-2-7(17)6(4-13)16-8/h5-8,13,17H,2-4H2,1H3,(H,11,14,15)/t5?,6-,7+,8-/m1/s1
InChIKeyIUMSJXTYPNFGEP-KTUCCBJNSA-N
XLogP-0.42
TPSA78.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 90295344
1-[(2R,4S,5S)-5-(fluoromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 156594917
1-[5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 45052348
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 122130033
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 91668392
CID 156592060
CID 156592060
[(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 156589497
5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 72513072
trisodium;tris((2R,3S,5R)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-olate)
CID 122130824
[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl] acetate
CID 146674809
[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
CID 178185965
1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxymethoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175676840

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione (CID 156594897) is 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione is CC1CN([C@H]2C[C@H](S)[C@@H](CO)O2)C(=O)NC1=O.
What is the InChIKey of 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione?
The InChIKey is IUMSJXTYPNFGEP-KTUCCBJNSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-5-3-12(10(15)11-9(5)14)8-2-7(17)6(4-13)16-8/h5-8,13,17H,2-4H2,1H3,(H,11,14,15)/t5?,6-,7+,8-/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione?
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione has a molecular weight of 260.31 g/mol, XLogP of -0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 156594897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).