[(2R,3S,4R,5R)-5-cyano-4-hydroxy-3-propanoyloxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

C25H32N6O9 — CID 170055046

IUPAC[(2R,3S,4R,5R)-5-cyano-4-hydroxy-3-propanoyloxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESC=C(C)OCOC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)[C@@H](N)C(C)C)[C@@H](OC(=O)CC)[C@H]3O)ccc12
InChIInChI=1S/C25H32N6O9/c1-6-18(32)39-20-16(9-36-23(34)19(27)13(2)3)40-25(10-26,21(20)33)17-8-7-15-22(28-11-29-31(15)17)30-24(35)38-12-37-14(4)5/h7-8,11,13,16,19-21,33H,4,6,9,12,27H2,1-3,5H3,(H,28,29,30,35)/t16-,19+,20-,21-,25+/m1/s1
InChIKeyNWELTOOJARYSMG-WEAVEQPUSA-N
MW560.56 g/mol
LogP1.11
Rot. Bonds11

About [(2R,3S,4R,5R)-5-cyano-4-hydroxy-3-propanoyloxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

[(2R,3S,4R,5R)-5-cyano-4-hydroxy-3-propanoyloxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 170055046) has the molecular formula C25H32N6O9 and a molecular weight of 560.56 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-4-hydroxy-3-propanoyloxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-cyano-4-hydroxy-3-propanoyloxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID170055046
Molecular FormulaC25H32N6O9
Molecular Weight560.56 g/mol
Exact Mass560.22
IUPAC Name[(2R,3S,4R,5R)-5-cyano-4-hydroxy-3-propanoyloxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESC=C(C)OCOC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)[C@@H](N)C(C)C)[C@@H](OC(=O)CC)[C@H]3O)ccc12
InChIInChI=1S/C25H32N6O9/c1-6-18(32)39-20-16(9-36-23(34)19(27)13(2)3)40-25(10-26,21(20)33)17-8-7-15-22(28-11-29-31(15)17)30-24(35)38-12-37-14(4)5/h7-8,11,13,16,19-21,33H,4,6,9,12,27H2,1-3,5H3,(H,28,29,30,35)/t16-,19+,20-,21-,25+/m1/s1
InChIKeyNWELTOOJARYSMG-WEAVEQPUSA-N
XLogP1.11
TPSA209.62 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-cyano-4-hydroxy-3-propanoyloxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

[(2R,3S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 170057348
[(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
[(3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
CID 166531133
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate
CID 170054877
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-propanoyloxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166530845
[(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-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)-3-(acetyloxymethoxycarbonyloxy)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate
CID 170057559
[(2R,3S,4R,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl 2-amino-3,3-dimethylbutanoate
CID 170063492
[(2R,3S,4R,5R)-5-cyano-5-[4-[(2-ethoxy-2-methylpropanoyl)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 171807868
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl propanoate
CID 166531031
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2,3-dimethylbutanoate
CID 170054858

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-cyano-4-hydroxy-3-propanoyloxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-cyano-4-hydroxy-3-propanoyloxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 170055046) is [(2R,3S,4R,5R)-5-cyano-4-hydroxy-3-propanoyloxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-cyano-4-hydroxy-3-propanoyloxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-4-hydroxy-3-propanoyloxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is C=C(C)OCOC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)[C@@H](N)C(C)C)[C@@H](OC(=O)CC)[C@H]3O)ccc12.
What is the InChIKey of [(2R,3S,4R,5R)-5-cyano-4-hydroxy-3-propanoyloxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is NWELTOOJARYSMG-WEAVEQPUSA-N. The full InChI is InChI=1S/C25H32N6O9/c1-6-18(32)39-20-16(9-36-23(34)19(27)13(2)3)40-25(10-26,21(20)33)17-8-7-15-22(28-11-29-31(15)17)30-24(35)38-12-37-14(4)5/h7-8,11,13,16,19-21,33H,4,6,9,12,27H2,1-3,5H3,(H,28,29,30,35)/t16-,19+,20-,21-,25+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-cyano-4-hydroxy-3-propanoyloxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-3-propanoyloxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 560.56 g/mol, XLogP of 1.11, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-cyano-4-hydroxy-3-propanoyloxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 170055046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).