2-hydroxyethanesulfonic acid;8H-pyrido[2,3-d]pyrimidin-7-one

C9H11N3O5S — CID 175689717

IUPAC2-hydroxyethanesulfonic acid;8H-pyrido[2,3-d]pyrimidin-7-one
SMILESO=S(=O)(O)CCO.O=c1ccc2cncnc2[nH]1
InChIInChI=1S/C7H5N3O.C2H6O4S/c11-6-2-1-5-3-8-4-9-7(5)10-6;3-1-2-7(4,5)6/h1-4H,(H,8,9,10,11);3H,1-2H2,(H,4,5,6)
InChIKeyUJTWEBSGWGVZSG-UHFFFAOYSA-N
MW273.27 g/mol
LogP-0.82
Rot. Bonds2

About 2-hydroxyethanesulfonic acid;8H-pyrido[2,3-d]pyrimidin-7-one

2-hydroxyethanesulfonic acid;8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 175689717) has the molecular formula C9H11N3O5S and a molecular weight of 273.27 g/mol. Its IUPAC name is 2-hydroxyethanesulfonic acid;8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-hydroxyethanesulfonic acid;8H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID175689717
Molecular FormulaC9H11N3O5S
Molecular Weight273.27 g/mol
Exact Mass273.04
IUPAC Name2-hydroxyethanesulfonic acid;8H-pyrido[2,3-d]pyrimidin-7-one
SMILESO=S(=O)(O)CCO.O=c1ccc2cncnc2[nH]1
InChIInChI=1S/C7H5N3O.C2H6O4S/c11-6-2-1-5-3-8-4-9-7(5)10-6;3-1-2-7(4,5)6/h1-4H,(H,8,9,10,11);3H,1-2H2,(H,4,5,6)
InChIKeyUJTWEBSGWGVZSG-UHFFFAOYSA-N
XLogP-0.82
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethanesulfonic acid;8H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-hydroxyethanesulfonic acid;8H-pyrido[2,3-d]pyrimidin-7-one (CID 175689717) is 2-hydroxyethanesulfonic acid;8H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-hydroxyethanesulfonic acid;8H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-hydroxyethanesulfonic acid;8H-pyrido[2,3-d]pyrimidin-7-one is O=S(=O)(O)CCO.O=c1ccc2cncnc2[nH]1.
What is the InChIKey of 2-hydroxyethanesulfonic acid;8H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is UJTWEBSGWGVZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O.C2H6O4S/c11-6-2-1-5-3-8-4-9-7(5)10-6;3-1-2-7(4,5)6/h1-4H,(H,8,9,10,11);3H,1-2H2,(H,4,5,6).
What are the key properties of 2-hydroxyethanesulfonic acid;8H-pyrido[2,3-d]pyrimidin-7-one?
2-hydroxyethanesulfonic acid;8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 273.27 g/mol, XLogP of -0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethanesulfonic acid;8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 175689717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).