CID 174087116

C16H18BN5O5 — CID 174087116

IUPAC—
SMILES[B]c1cc([C@]2(C#N)O[C@H](CO)[C@@H](OC(=O)C(C)C)[C@H]2O)n2ncnc(N)c12
InChIInChI=1S/C16H18BN5O5/c1-7(2)15(25)26-12-9(4-23)27-16(5-18,13(12)24)10-3-8(17)11-14(19)20-6-21-22(10)11/h3,6-7,9,12-13,23-24H,4H2,1-2H3,(H2,19,20,21)/t9-,12-,13-,16+/m1/s1
InChIKeyFKYPKTJUMOYJJW-PBWSWVRCSA-N
MW371.16 g/mol
LogP-1.86
Rot. Bonds4

About CID 174087116

CID 174087116 (PubChem CID 174087116) has the molecular formula C16H18BN5O5 and a molecular weight of 371.16 g/mol.

Molecular Properties

Compound NameCID 174087116
PubChem CID174087116
Molecular FormulaC16H18BN5O5
Molecular Weight371.16 g/mol
Exact Mass371.14
IUPAC Name—
SMILES[B]c1cc([C@]2(C#N)O[C@H](CO)[C@@H](OC(=O)C(C)C)[C@H]2O)n2ncnc(N)c12
InChIInChI=1S/C16H18BN5O5/c1-7(2)15(25)26-12-9(4-23)27-16(5-18,13(12)24)10-3-8(17)11-14(19)20-6-21-22(10)11/h3,6-7,9,12-13,23-24H,4H2,1-2H3,(H2,19,20,21)/t9-,12-,13-,16+/m1/s1
InChIKeyFKYPKTJUMOYJJW-PBWSWVRCSA-N
XLogP-1.86
TPSA155.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.16
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze CID 174087116 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174087141
CID 174087141
[(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-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 167257928
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate
CID 171441600
[(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
CID 174087143
CID 174087143
[(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]-dideuteriomethyl] 2-methylpropanoate
CID 168841365
[(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-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate
CID 170054835
[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
CID 166808306
(2R,3S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 171760244

Frequently Asked Questions

What is the IUPAC name of CID 174087116?
The IUPAC name of CID 174087116 (CID 174087116) is not available.
What is the SMILES notation for CID 174087116?
The canonical SMILES for CID 174087116 is [B]c1cc([C@]2(C#N)O[C@H](CO)[C@@H](OC(=O)C(C)C)[C@H]2O)n2ncnc(N)c12.
What is the InChIKey of CID 174087116?
The InChIKey is FKYPKTJUMOYJJW-PBWSWVRCSA-N. The full InChI is InChI=1S/C16H18BN5O5/c1-7(2)15(25)26-12-9(4-23)27-16(5-18,13(12)24)10-3-8(17)11-14(19)20-6-21-22(10)11/h3,6-7,9,12-13,23-24H,4H2,1-2H3,(H2,19,20,21)/t9-,12-,13-,16+/m1/s1.
What are the key properties of CID 174087116?
CID 174087116 has a molecular weight of 371.16 g/mol, XLogP of -1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174087116 is sourced from PubChem (CID 174087116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).