[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxy]butyl] hydrogen phosphate

C24H29FN5O9P — CID 174116900

IUPAC[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxy]butyl] hydrogen phosphate
SMILESCC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H](O)C1O)OCc1ccc(OC)c(F)c1
InChIInChI=1S/C24H29FN5O9P/c1-3-15(36-9-14-4-6-18(35-2)16(25)8-14)10-37-40(33,34)38-11-19-21(31)22(32)24(12-26,39-19)20-7-5-17-23(27)28-13-29-30(17)20/h4-8,13,15,19,21-22,31-32H,3,9-11H2,1-2H3,(H,33,34)(H2,27,28,29)/t15-,19-,21?,22+,24+/m1/s1
InChIKeyAVJBEPNLWFVNIH-XDEARJHVSA-N
MW581.49 g/mol
LogP1.43
Rot. Bonds12

About [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxy]butyl] hydrogen phosphate

[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxy]butyl] hydrogen phosphate (PubChem CID 174116900) has the molecular formula C24H29FN5O9P and a molecular weight of 581.49 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxy]butyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxy]butyl] hydrogen phosphate
PubChem CID174116900
Molecular FormulaC24H29FN5O9P
Molecular Weight581.49 g/mol
Exact Mass581.17
IUPAC Name[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxy]butyl] hydrogen phosphate
SMILESCC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H](O)C1O)OCc1ccc(OC)c(F)c1
InChIInChI=1S/C24H29FN5O9P/c1-3-15(36-9-14-4-6-18(35-2)16(25)8-14)10-37-40(33,34)38-11-19-21(31)22(32)24(12-26,39-19)20-7-5-17-23(27)28-13-29-30(17)20/h4-8,13,15,19,21-22,31-32H,3,9-11H2,1-2H3,(H,33,34)(H2,27,28,29)/t15-,19-,21?,22+,24+/m1/s1
InChIKeyAVJBEPNLWFVNIH-XDEARJHVSA-N
XLogP1.43
TPSA203.91 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.49
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxy]butyl] hydrogen phosphate with MolForge

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Related Compounds

[(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-[(4-cyano-3-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163981303
[(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-cyano-5-fluorophenyl)methoxy]-3-tetradecoxypropyl] hydrogen phosphate
CID 167002111
[(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 170088450
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[methyl(octadecyl)amino]-3-oxopropyl] hydrogen phosphate
CID 163259922
[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 174116898
[(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-[(4-methoxy-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163608678
bis[[(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-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-octadecoxypropyl] phosphate
CID 177254939
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-(2,6-dicyano-4-methylphenoxy)-3-hexadecoxypropyl] hydrogen phosphate
CID 166596438
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-tetradecoxypropyl] hydrogen phosphate
CID 170090790
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] hydrogen phosphate
CID 170090895
bis[[(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-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propyl] phosphate
CID 177254942
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163260061

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxy]butyl] hydrogen phosphate?
The IUPAC name of [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxy]butyl] hydrogen phosphate (CID 174116900) is [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxy]butyl] hydrogen phosphate.
What is the SMILES notation for [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxy]butyl] hydrogen phosphate?
The canonical SMILES for [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxy]butyl] hydrogen phosphate is CC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H](O)C1O)OCc1ccc(OC)c(F)c1.
What is the InChIKey of [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxy]butyl] hydrogen phosphate?
The InChIKey is AVJBEPNLWFVNIH-XDEARJHVSA-N. The full InChI is InChI=1S/C24H29FN5O9P/c1-3-15(36-9-14-4-6-18(35-2)16(25)8-14)10-37-40(33,34)38-11-19-21(31)22(32)24(12-26,39-19)20-7-5-17-23(27)28-13-29-30(17)20/h4-8,13,15,19,21-22,31-32H,3,9-11H2,1-2H3,(H,33,34)(H2,27,28,29)/t15-,19-,21?,22+,24+/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxy]butyl] hydrogen phosphate?
[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxy]butyl] hydrogen phosphate has a molecular weight of 581.49 g/mol, XLogP of 1.43, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxy]butyl] hydrogen phosphate is sourced from PubChem (CID 174116900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).