2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde

C10H12N2O6S — CID 171529054

IUPAC2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde
SMILESO=Cc1cn(C2CCC(C(O)(O)O)O2)c(=O)[nH]c1=S
InChIInChI=1S/C10H12N2O6S/c13-4-5-3-12(9(14)11-8(5)19)7-2-1-6(18-7)10(15,16)17/h3-4,6-7,15-17H,1-2H2,(H,11,14,19)
InChIKeyJDCVKZSXQRKHRX-UHFFFAOYSA-N
MW288.28 g/mol
LogP-0.97
Rot. Bonds3

About 2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde

2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde (PubChem CID 171529054) has the molecular formula C10H12N2O6S and a molecular weight of 288.28 g/mol. Its IUPAC name is 2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde
PubChem CID171529054
Molecular FormulaC10H12N2O6S
Molecular Weight288.28 g/mol
Exact Mass288.04
IUPAC Name2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde
SMILESO=Cc1cn(C2CCC(C(O)(O)O)O2)c(=O)[nH]c1=S
InChIInChI=1S/C10H12N2O6S/c13-4-5-3-12(9(14)11-8(5)19)7-2-1-6(18-7)10(15,16)17/h3-4,6-7,15-17H,1-2H2,(H,11,14,19)
InChIKeyJDCVKZSXQRKHRX-UHFFFAOYSA-N
XLogP-0.97
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 171528559
CID 171528559
1-[(5S)-5-hydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 156803917
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 153342171
CID 156804470
CID 156804470
CID 156804258
CID 156804258
[5-(5-formyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium;methanol
CID 153342401
1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
CID 171528639
1-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol
CID 156804159
[5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium
CID 156803950
CID 171528932
CID 171528932
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156803847
5-(2-bromoethenyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 54322596

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde (CID 171529054) is 2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde is O=Cc1cn(C2CCC(C(O)(O)O)O2)c(=O)[nH]c1=S.
What is the InChIKey of 2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde?
The InChIKey is JDCVKZSXQRKHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6S/c13-4-5-3-12(9(14)11-8(5)19)7-2-1-6(18-7)10(15,16)17/h3-4,6-7,15-17H,1-2H2,(H,11,14,19).
What are the key properties of 2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde?
2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde has a molecular weight of 288.28 g/mol, XLogP of -0.97, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 171529054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).