1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C10H12N2O5S — CID 22868514

IUPAC1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@H](O)C2=S)c(=O)[nH]c1=O
InChIInChI=1S/C10H12N2O5S/c1-4-2-12(10(16)11-8(4)15)9-7(18)6(14)5(3-13)17-9/h2,5-6,9,13-14H,3H2,1H3,(H,11,15,16)/t5-,6-,9-/m1/s1
InChIKeySSXZWABVAKMUDC-HCVRKRLWSA-N
MW272.28 g/mol
LogP-1.53
Rot. Bonds2

About 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 22868514) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID22868514
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Name1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@H](O)C2=S)c(=O)[nH]c1=O
InChIInChI=1S/C10H12N2O5S/c1-4-2-12(10(16)11-8(4)15)9-7(18)6(14)5(3-13)17-9/h2,5-6,9,13-14H,3H2,1H3,(H,11,15,16)/t5-,6-,9-/m1/s1
InChIKeySSXZWABVAKMUDC-HCVRKRLWSA-N
XLogP-1.53
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54518307
1-[(2R,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57133371
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
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-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10068562
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
5-methyl-1-[(2R,4S,5R)-2,3,3,4-tetradeuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 153342797
1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
CID 23353423

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 22868514) is 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)C2=S)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is SSXZWABVAKMUDC-HCVRKRLWSA-N. The full InChI is InChI=1S/C10H12N2O5S/c1-4-2-12(10(16)11-8(4)15)9-7(18)6(14)5(3-13)17-9/h2,5-6,9,13-14H,3H2,1H3,(H,11,15,16)/t5-,6-,9-/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 272.28 g/mol, XLogP of -1.53, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 22868514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).