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

C27H44N5O7PS — CID 163260164

IUPAC[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-dodecylsulfanylpropyl hydrogen phosphate
SMILESCCCCCCCCCCCCSCCCOP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H44N5O7PS/c1-2-3-4-5-6-7-8-9-10-11-16-41-17-12-15-37-40(35,36)38-18-22-24(33)25(34)27(19-28,39-22)23-14-13-21-26(29)30-20-31-32(21)23/h13-14,20,22,24-25,33-34H,2-12,15-18H2,1H3,(H,35,36)(H2,29,30,31)/t22-,24-,25-,27+/m1/s1
InChIKeyCKFCOHIQVKDKFH-YUHKXCSQSA-N
MW613.72 g/mol
LogP4.33
Rot. Bonds20

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

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-dodecylsulfanylpropyl hydrogen phosphate (PubChem CID 163260164) has the molecular formula C27H44N5O7PS and a molecular weight of 613.72 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-dodecylsulfanylpropyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-dodecylsulfanylpropyl hydrogen phosphate
PubChem CID163260164
Molecular FormulaC27H44N5O7PS
Molecular Weight613.72 g/mol
Exact Mass613.27
IUPAC Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-dodecylsulfanylpropyl hydrogen phosphate
SMILESCCCCCCCCCCCCSCCCOP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H44N5O7PS/c1-2-3-4-5-6-7-8-9-10-11-16-41-17-12-15-37-40(35,36)38-18-22-24(33)25(34)27(19-28,39-22)23-14-13-21-26(29)30-20-31-32(21)23/h13-14,20,22,24-25,33-34H,2-12,15-18H2,1H3,(H,35,36)(H2,29,30,31)/t22-,24-,25-,27+/m1/s1
InChIKeyCKFCOHIQVKDKFH-YUHKXCSQSA-N
XLogP4.33
TPSA185.45 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-heptadecylsulfanylpropyl hydrogen phosphate
CID 167057374
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl 3-hexadecylsulfanylpropyl hydrogen phosphate
CID 163260019
[(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-methyl-3-octadecoxypropyl] hydrogen phosphate
CID 163260002
[(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-hydroxy-12-nonoxydodecyl] hydrogen phosphate
CID 176768833
[(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 2-octoxyethyl hydrogen phosphate
CID 165001981
[(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[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate
CID 170088465
[(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-cyanophenoxy)-3-octadecoxypropyl] hydrogen phosphate
CID 167002246
[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 176768851
[(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
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-methoxy-3-octadecoxypropyl] phosphate
CID 177254923
[(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-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163980749

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-dodecylsulfanylpropyl hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-dodecylsulfanylpropyl hydrogen phosphate (CID 163260164) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-dodecylsulfanylpropyl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-dodecylsulfanylpropyl hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-dodecylsulfanylpropyl hydrogen phosphate is CCCCCCCCCCCCSCCCOP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-dodecylsulfanylpropyl hydrogen phosphate?
The InChIKey is CKFCOHIQVKDKFH-YUHKXCSQSA-N. The full InChI is InChI=1S/C27H44N5O7PS/c1-2-3-4-5-6-7-8-9-10-11-16-41-17-12-15-37-40(35,36)38-18-22-24(33)25(34)27(19-28,39-22)23-14-13-21-26(29)30-20-31-32(21)23/h13-14,20,22,24-25,33-34H,2-12,15-18H2,1H3,(H,35,36)(H2,29,30,31)/t22-,24-,25-,27+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-dodecylsulfanylpropyl hydrogen phosphate?
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-dodecylsulfanylpropyl hydrogen phosphate has a molecular weight of 613.72 g/mol, XLogP of 4.33, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-dodecylsulfanylpropyl hydrogen phosphate is sourced from PubChem (CID 163260164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).