CID 174087141

C17H19B3N6O5 — CID 174087141

IUPAC—
SMILES[B]c1cc([C@]2(C#N)OC(C([B])([B])O)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]2O)n2ncnc(N)c12
InChIInChI=1S/C17H19B3N6O5/c1-6(2)9(22)15(28)30-11-12(27)16(4-21,31-13(11)17(19,20)29)8-3-7(18)10-14(23)24-5-25-26(8)10/h3,5-6,9,11-13,27,29H,22H2,1-2H3,(H2,23,24,25)/t9-,11-,12+,13?,16-/m0/s1
InChIKeyJLFVIHNUYCBQPY-OLCQNURNSA-N
MW419.81 g/mol
LogP-3.54
Rot. Bonds5

About CID 174087141

CID 174087141 (PubChem CID 174087141) has the molecular formula C17H19B3N6O5 and a molecular weight of 419.81 g/mol.

Molecular Properties

Compound NameCID 174087141
PubChem CID174087141
Molecular FormulaC17H19B3N6O5
Molecular Weight419.81 g/mol
Exact Mass420.17
IUPAC Name—
SMILES[B]c1cc([C@]2(C#N)OC(C([B])([B])O)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]2O)n2ncnc(N)c12
InChIInChI=1S/C17H19B3N6O5/c1-6(2)9(22)15(28)30-11-12(27)16(4-21,31-13(11)17(19,20)29)8-3-7(18)10-14(23)24-5-25-26(8)10/h3,5-6,9,11-13,27,29H,22H2,1-2H3,(H2,23,24,25)/t9-,11-,12+,13?,16-/m0/s1
InChIKeyJLFVIHNUYCBQPY-OLCQNURNSA-N
XLogP-3.54
TPSA182.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.81
LogP ≤ 5-3.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 174087143
CID 174087143
CID 174087116
CID 174087116
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3,3-trimethylbutanoate
CID 170054997
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 170258316
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
CID 171807893
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 167257905
[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 167155664
[(2R,3S,4S,6R)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 170057944
[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate
CID 167258814
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2,3,3-trimethylbutanoate
CID 170054971
[(2R,3S,4R,5R)-5-cyano-5-[4-[[(2S)-2,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 171807974
[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate
CID 167155669

Frequently Asked Questions

What is the IUPAC name of CID 174087141?
The IUPAC name of CID 174087141 (CID 174087141) is not available.
What is the SMILES notation for CID 174087141?
The canonical SMILES for CID 174087141 is [B]c1cc([C@]2(C#N)OC(C([B])([B])O)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]2O)n2ncnc(N)c12.
What is the InChIKey of CID 174087141?
The InChIKey is JLFVIHNUYCBQPY-OLCQNURNSA-N. The full InChI is InChI=1S/C17H19B3N6O5/c1-6(2)9(22)15(28)30-11-12(27)16(4-21,31-13(11)17(19,20)29)8-3-7(18)10-14(23)24-5-25-26(8)10/h3,5-6,9,11-13,27,29H,22H2,1-2H3,(H2,23,24,25)/t9-,11-,12+,13?,16-/m0/s1.
What are the key properties of CID 174087141?
CID 174087141 has a molecular weight of 419.81 g/mol, XLogP of -3.54, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174087141 is sourced from PubChem (CID 174087141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).