CID 159973037

C13H15N5NaO3S — CID 159973037

IUPAC—
SMILESCCC(=O)NS(=O)(=O)c1ccc(-c2cnc(N)nc2N)cc1.[Na]
InChIInChI=1S/C13H15N5O3S.Na/c1-2-11(19)18-22(20,21)9-5-3-8(4-6-9)10-7-16-13(15)17-12(10)14;/h3-7H,2H2,1H3,(H,18,19)(H4,14,15,16,17);
InChIKeyOEULUJWKQNZSNI-UHFFFAOYSA-N
MW344.35 g/mol
LogP0.14
Rot. Bonds4

About CID 159973037

CID 159973037 (PubChem CID 159973037) has the molecular formula C13H15N5NaO3S and a molecular weight of 344.35 g/mol.

Molecular Properties

Compound NameCID 159973037
PubChem CID159973037
Molecular FormulaC13H15N5NaO3S
Molecular Weight344.35 g/mol
Exact Mass344.08
IUPAC Name—
SMILESCCC(=O)NS(=O)(=O)c1ccc(-c2cnc(N)nc2N)cc1.[Na]
InChIInChI=1S/C13H15N5O3S.Na/c1-2-11(19)18-22(20,21)9-5-3-8(4-6-9)10-7-16-13(15)17-12(10)14;/h3-7H,2H2,1H3,(H,18,19)(H4,14,15,16,17);
InChIKeyOEULUJWKQNZSNI-UHFFFAOYSA-N
XLogP0.14
TPSA141.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 159973037?
The IUPAC name of CID 159973037 (CID 159973037) is not available.
What is the SMILES notation for CID 159973037?
The canonical SMILES for CID 159973037 is CCC(=O)NS(=O)(=O)c1ccc(-c2cnc(N)nc2N)cc1.[Na].
What is the InChIKey of CID 159973037?
The InChIKey is OEULUJWKQNZSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S.Na/c1-2-11(19)18-22(20,21)9-5-3-8(4-6-9)10-7-16-13(15)17-12(10)14;/h3-7H,2H2,1H3,(H,18,19)(H4,14,15,16,17);.
What are the key properties of CID 159973037?
CID 159973037 has a molecular weight of 344.35 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159973037 is sourced from PubChem (CID 159973037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).