5-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid

C12H13N3O5S2 — CID 24906498

IUPAC5-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1ccc(S(=O)(=O)O)o1)CC2
InChIInChI=1S/C12H13N3O5S2/c16-11-8-6-15(4-3-9(8)13-12(21)14-11)5-7-1-2-10(20-7)22(17,18)19/h1-2H,3-6H2,(H,17,18,19)(H2,13,14,16,21)
InChIKeyVMZOLCMMHMQGJV-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.83
Rot. Bonds3

About 5-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid

5-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid (PubChem CID 24906498) has the molecular formula C12H13N3O5S2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 5-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid.

Molecular Properties

Compound Name5-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid
PubChem CID24906498
Molecular FormulaC12H13N3O5S2
Molecular Weight343.39 g/mol
Exact Mass343.03
IUPAC Name5-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1ccc(S(=O)(=O)O)o1)CC2
InChIInChI=1S/C12H13N3O5S2/c16-11-8-6-15(4-3-9(8)13-12(21)14-11)5-7-1-2-10(20-7)22(17,18)19/h1-2H,3-6H2,(H,17,18,19)(H2,13,14,16,21)
InChIKeyVMZOLCMMHMQGJV-UHFFFAOYSA-N
XLogP0.83
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid?
The IUPAC name of 5-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid (CID 24906498) is 5-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid.
What is the SMILES notation for 5-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid?
The canonical SMILES for 5-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid is O=c1[nH]c(=S)[nH]c2c1CN(Cc1ccc(S(=O)(=O)O)o1)CC2.
What is the InChIKey of 5-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid?
The InChIKey is VMZOLCMMHMQGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S2/c16-11-8-6-15(4-3-9(8)13-12(21)14-11)5-7-1-2-10(20-7)22(17,18)19/h1-2H,3-6H2,(H,17,18,19)(H2,13,14,16,21).
What are the key properties of 5-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid?
5-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid has a molecular weight of 343.39 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid is sourced from PubChem (CID 24906498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).