[2,4-dioxo-3-(2-sulfanylethyl)-1H-pyrimidin-5-yl] hydrogen carbonate

C7H8N2O5S — CID 57135456

IUPAC[2,4-dioxo-3-(2-sulfanylethyl)-1H-pyrimidin-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1c[nH]c(=O)n(CCS)c1=O
InChIInChI=1S/C7H8N2O5S/c10-5-4(14-7(12)13)3-8-6(11)9(5)1-2-15/h3,15H,1-2H2,(H,8,11)(H,12,13)
InChIKeyBFFVNMQAVNUSCT-UHFFFAOYSA-N
MW232.22 g/mol
LogP-0.48
Rot. Bonds3

About [2,4-dioxo-3-(2-sulfanylethyl)-1H-pyrimidin-5-yl] hydrogen carbonate

[2,4-dioxo-3-(2-sulfanylethyl)-1H-pyrimidin-5-yl] hydrogen carbonate (PubChem CID 57135456) has the molecular formula C7H8N2O5S and a molecular weight of 232.22 g/mol. Its IUPAC name is [2,4-dioxo-3-(2-sulfanylethyl)-1H-pyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2,4-dioxo-3-(2-sulfanylethyl)-1H-pyrimidin-5-yl] hydrogen carbonate
PubChem CID57135456
Molecular FormulaC7H8N2O5S
Molecular Weight232.22 g/mol
Exact Mass232.02
IUPAC Name[2,4-dioxo-3-(2-sulfanylethyl)-1H-pyrimidin-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1c[nH]c(=O)n(CCS)c1=O
InChIInChI=1S/C7H8N2O5S/c10-5-4(14-7(12)13)3-8-6(11)9(5)1-2-15/h3,15H,1-2H2,(H,8,11)(H,12,13)
InChIKeyBFFVNMQAVNUSCT-UHFFFAOYSA-N
XLogP-0.48
TPSA101.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-dioxo-3-(2-sulfanylethyl)-1H-pyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [2,4-dioxo-3-(2-sulfanylethyl)-1H-pyrimidin-5-yl] hydrogen carbonate (CID 57135456) is [2,4-dioxo-3-(2-sulfanylethyl)-1H-pyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [2,4-dioxo-3-(2-sulfanylethyl)-1H-pyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [2,4-dioxo-3-(2-sulfanylethyl)-1H-pyrimidin-5-yl] hydrogen carbonate is O=C(O)Oc1c[nH]c(=O)n(CCS)c1=O.
What is the InChIKey of [2,4-dioxo-3-(2-sulfanylethyl)-1H-pyrimidin-5-yl] hydrogen carbonate?
The InChIKey is BFFVNMQAVNUSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O5S/c10-5-4(14-7(12)13)3-8-6(11)9(5)1-2-15/h3,15H,1-2H2,(H,8,11)(H,12,13).
What are the key properties of [2,4-dioxo-3-(2-sulfanylethyl)-1H-pyrimidin-5-yl] hydrogen carbonate?
[2,4-dioxo-3-(2-sulfanylethyl)-1H-pyrimidin-5-yl] hydrogen carbonate has a molecular weight of 232.22 g/mol, XLogP of -0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dioxo-3-(2-sulfanylethyl)-1H-pyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 57135456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).