CID 58039746

C19H25N7O4S — CID 58039746

IUPAC—
SMILESCCOc1nc(Nc2ccc3c(c2)NC(=O)C3)nc(NC2CCN([S+](C)(=O)[O-])CC2)n1
InChIInChI=1S/C19H25N7O4S/c1-3-30-19-24-17(20-13-6-8-26(9-7-13)31(2,28)29)23-18(25-19)21-14-5-4-12-10-16(27)22-15(12)11-14/h4-5,11,13H,3,6-10H2,1-2H3,(H3-,20,21,22,23,24,25,27,28,29)
InChIKeyIWAGTUKYQUQWJR-UHFFFAOYSA-N
MW447.52 g/mol
LogP1.56
Rot. Bonds7

About CID 58039746

CID 58039746 (PubChem CID 58039746) has the molecular formula C19H25N7O4S and a molecular weight of 447.52 g/mol.

Molecular Properties

Compound NameCID 58039746
PubChem CID58039746
Molecular FormulaC19H25N7O4S
Molecular Weight447.52 g/mol
Exact Mass447.17
IUPAC Name—
SMILESCCOc1nc(Nc2ccc3c(c2)NC(=O)C3)nc(NC2CCN([S+](C)(=O)[O-])CC2)n1
InChIInChI=1S/C19H25N7O4S/c1-3-30-19-24-17(20-13-6-8-26(9-7-13)31(2,28)29)23-18(25-19)21-14-5-4-12-10-16(27)22-15(12)11-14/h4-5,11,13H,3,6-10H2,1-2H3,(H3-,20,21,22,23,24,25,27,28,29)
InChIKeyIWAGTUKYQUQWJR-UHFFFAOYSA-N
XLogP1.56
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 58039746?
The IUPAC name of CID 58039746 (CID 58039746) is not available.
What is the SMILES notation for CID 58039746?
The canonical SMILES for CID 58039746 is CCOc1nc(Nc2ccc3c(c2)NC(=O)C3)nc(NC2CCN([S+](C)(=O)[O-])CC2)n1.
What is the InChIKey of CID 58039746?
The InChIKey is IWAGTUKYQUQWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O4S/c1-3-30-19-24-17(20-13-6-8-26(9-7-13)31(2,28)29)23-18(25-19)21-14-5-4-12-10-16(27)22-15(12)11-14/h4-5,11,13H,3,6-10H2,1-2H3,(H3-,20,21,22,23,24,25,27,28,29).
What are the key properties of CID 58039746?
CID 58039746 has a molecular weight of 447.52 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58039746 is sourced from PubChem (CID 58039746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).