CID 134788850

C9H14N4O3S — CID 134788850

IUPAC—
SMILESCNC(=O)c1cn2c(n1)CN([S+](C)(=O)[O-])CC2
InChIInChI=1S/C9H14N4O3S/c1-10-9(14)7-5-12-3-4-13(17(2,15)16)6-8(12)11-7/h5H,3-4,6H2,1-2H3,(H-,10,14,15,16)
InChIKeyMYLUXIZXOFTUPX-UHFFFAOYSA-N
MW258.30 g/mol
LogP-0.77
Rot. Bonds2

About CID 134788850

CID 134788850 (PubChem CID 134788850) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol.

Molecular Properties

Compound NameCID 134788850
PubChem CID134788850
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name—
SMILESCNC(=O)c1cn2c(n1)CN([S+](C)(=O)[O-])CC2
InChIInChI=1S/C9H14N4O3S/c1-10-9(14)7-5-12-3-4-13(17(2,15)16)6-8(12)11-7/h5H,3-4,6H2,1-2H3,(H-,10,14,15,16)
InChIKeyMYLUXIZXOFTUPX-UHFFFAOYSA-N
XLogP-0.77
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134788850?
The IUPAC name of CID 134788850 (CID 134788850) is not available.
What is the SMILES notation for CID 134788850?
The canonical SMILES for CID 134788850 is CNC(=O)c1cn2c(n1)CN([S+](C)(=O)[O-])CC2.
What is the InChIKey of CID 134788850?
The InChIKey is MYLUXIZXOFTUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-10-9(14)7-5-12-3-4-13(17(2,15)16)6-8(12)11-7/h5H,3-4,6H2,1-2H3,(H-,10,14,15,16).
What are the key properties of CID 134788850?
CID 134788850 has a molecular weight of 258.30 g/mol, XLogP of -0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788850 is sourced from PubChem (CID 134788850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).