CID 174938559

C17H20N4O6Se — CID 174938559

IUPAC—
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C.[Se]
InChIInChI=1S/C17H20N4O6.Se/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15;/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27);/t11-,12+,14-;/m0./s1
InChIKeyRHKLTIOKQNNNLZ-BMZHGHOISA-N
MW455.33 g/mol
LogP-2.10
Rot. Bonds5

About CID 174938559

CID 174938559 (PubChem CID 174938559) has the molecular formula C17H20N4O6Se and a molecular weight of 455.33 g/mol.

Molecular Properties

Compound NameCID 174938559
PubChem CID174938559
Molecular FormulaC17H20N4O6Se
Molecular Weight455.33 g/mol
Exact Mass456.05
IUPAC Name—
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C.[Se]
InChIInChI=1S/C17H20N4O6.Se/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15;/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27);/t11-,12+,14-;/m0./s1
InChIKeyRHKLTIOKQNNNLZ-BMZHGHOISA-N
XLogP-2.10
TPSA161.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 5-2.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174938559?
The IUPAC name of CID 174938559 (CID 174938559) is not available.
What is the SMILES notation for CID 174938559?
The canonical SMILES for CID 174938559 is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C.[Se].
What is the InChIKey of CID 174938559?
The InChIKey is RHKLTIOKQNNNLZ-BMZHGHOISA-N. The full InChI is InChI=1S/C17H20N4O6.Se/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15;/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27);/t11-,12+,14-;/m0./s1.
What are the key properties of CID 174938559?
CID 174938559 has a molecular weight of 455.33 g/mol, XLogP of -2.10, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174938559 is sourced from PubChem (CID 174938559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).