1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

C10H14N2O4S — CID 21120354

IUPAC1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CC(S)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O4S/c1-5-3-12(10(15)11-9(5)14)8-2-7(17)6(4-13)16-8/h3,6-8,13,17H,2,4H2,1H3,(H,11,14,15)/t6-,7?,8-/m1/s1
InChIKeyLNRCBWCMVHSMBJ-OECOWPMFSA-N
MW258.30 g/mol
LogP-0.58
Rot. Bonds2

About 1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 21120354) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID21120354
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CC(S)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O4S/c1-5-3-12(10(15)11-9(5)14)8-2-7(17)6(4-13)16-8/h3,6-8,13,17H,2,4H2,1H3,(H,11,14,15)/t6-,7?,8-/m1/s1
InChIKeyLNRCBWCMVHSMBJ-OECOWPMFSA-N
XLogP-0.58
TPSA84.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2S,5R)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154531744
5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 57050849
1-[(2R,5R)-4-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145514
1-[(4R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134356951
1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14035977
5-bromo-1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 89322221
1-[(4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118311659
dihydroxy(oxo)phosphanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67825426
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 21120354) is 1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CC(S)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is LNRCBWCMVHSMBJ-OECOWPMFSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-5-3-12(10(15)11-9(5)14)8-2-7(17)6(4-13)16-8/h3,6-8,13,17H,2,4H2,1H3,(H,11,14,15)/t6-,7?,8-/m1/s1.
What are the key properties of 1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 258.30 g/mol, XLogP of -0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 21120354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).