[(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

C32H54N5O7PS — CID 167057374

IUPAC[(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
SMILESCCCCCCCCCCCCCCCCCSCCCOP(=O)(O)OCC1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C32H54N5O7PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-46-22-17-20-42-45(40,41)43-23-27-29(38)30(39)32(24-33,44-27)28-19-18-26-31(34)35-25-36-37(26)28/h18-19,25,27,29-30,38-39H,2-17,20-23H2,1H3,(H,40,41)(H2,34,35,36)/t27?,29-,30-,32+/m1/s1
InChIKeySDYBUIKCVPRRGI-QCKVUHBUSA-N
MW683.85 g/mol
LogP6.28
Rot. Bonds25

About [(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

[(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 (PubChem CID 167057374) has the molecular formula C32H54N5O7PS and a molecular weight of 683.85 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID167057374
Molecular FormulaC32H54N5O7PS
Molecular Weight683.85 g/mol
Exact Mass683.35
IUPAC Name[(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
SMILESCCCCCCCCCCCCCCCCCSCCCOP(=O)(O)OCC1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C32H54N5O7PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-46-22-17-20-42-45(40,41)43-23-27-29(38)30(39)32(24-33,44-27)28-19-18-26-31(34)35-25-36-37(26)28/h18-19,25,27,29-30,38-39H,2-17,20-23H2,1H3,(H,40,41)(H2,34,35,36)/t27?,29-,30-,32+/m1/s1
InChIKeySDYBUIKCVPRRGI-QCKVUHBUSA-N
XLogP6.28
TPSA185.45 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.85
LogP ≤ 56.28
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'}

Analyze [(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 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 3-dodecylsulfanylpropyl hydrogen phosphate
CID 163260164
[(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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCCCCCSCCCOP(=O)(O)OCC1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is SDYBUIKCVPRRGI-QCKVUHBUSA-N. The full InChI is InChI=1S/C32H54N5O7PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-46-22-17-20-42-45(40,41)43-23-27-29(38)30(39)32(24-33,44-27)28-19-18-26-31(34)35-25-36-37(26)28/h18-19,25,27,29-30,38-39H,2-17,20-23H2,1H3,(H,40,41)(H2,34,35,36)/t27?,29-,30-,32+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 683.85 g/mol, XLogP of 6.28, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 167057374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).