cyclohexylmethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C28H35N6O8P — CID 166635182

IUPACcyclohexylmethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCC1CCCCC1
InChIInChI=1S/C28H35N6O8P/c1-18(27(37)39-14-19-8-4-2-5-9-19)33-43(38,42-20-10-6-3-7-11-20)40-15-22-24(35)25(36)28(16-29,41-22)23-13-12-21-26(30)31-17-32-34(21)23/h3,6-7,10-13,17-19,22,24-25,35-36H,2,4-5,8-9,14-15H2,1H3,(H,33,38)(H2,30,31,32)/t18-,22+,24+,25+,28-,43-/m0/s1
InChIKeyGYZOPIITTYHBMH-KUJHTASFSA-N
MW614.60 g/mol
LogP2.46
Rot. Bonds11

About cyclohexylmethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclohexylmethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166635182) has the molecular formula C28H35N6O8P and a molecular weight of 614.60 g/mol. Its IUPAC name is cyclohexylmethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclohexylmethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID166635182
Molecular FormulaC28H35N6O8P
Molecular Weight614.60 g/mol
Exact Mass614.23
IUPAC Namecyclohexylmethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCC1CCCCC1
InChIInChI=1S/C28H35N6O8P/c1-18(27(37)39-14-19-8-4-2-5-9-19)33-43(38,42-20-10-6-3-7-11-20)40-15-22-24(35)25(36)28(16-29,41-22)23-13-12-21-26(30)31-17-32-34(21)23/h3,6-7,10-13,17-19,22,24-25,35-36H,2,4-5,8-9,14-15H2,1H3,(H,33,38)(H2,30,31,32)/t18-,22+,24+,25+,28-,43-/m0/s1
InChIKeyGYZOPIITTYHBMH-KUJHTASFSA-N
XLogP2.46
TPSA203.55 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.60
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze cyclohexylmethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of cyclohexylmethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166635182) is cyclohexylmethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for cyclohexylmethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for cyclohexylmethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is GYZOPIITTYHBMH-KUJHTASFSA-N. The full InChI is InChI=1S/C28H35N6O8P/c1-18(27(37)39-14-19-8-4-2-5-9-19)33-43(38,42-20-10-6-3-7-11-20)40-15-22-24(35)25(36)28(16-29,41-22)23-13-12-21-26(30)31-17-32-34(21)23/h3,6-7,10-13,17-19,22,24-25,35-36H,2,4-5,8-9,14-15H2,1H3,(H,33,38)(H2,30,31,32)/t18-,22+,24+,25+,28-,43-/m0/s1.
What are the key properties of cyclohexylmethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
cyclohexylmethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 614.60 g/mol, XLogP of 2.46, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166635182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).