[(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-[benzyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate

C41H68N5O8P — CID 167057358

IUPAC[(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-[benzyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)N(C)Cc1ccccc1
InChIInChI=1S/C41H68N5O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-51-29-34(45(3)28-33-23-20-19-21-24-33)30-52-55(49,50)53-31-36-38(47)39(48)41(2,54-36)37-26-25-35-40(42)43-32-44-46(35)37/h19-21,23-26,32,34,36,38-39,47-48H,4-18,22,27-31H2,1-3H3,(H,49,50)(H2,42,43,44)/t34-,36-,38-,39-,41+/m1/s1
InChIKeyKRYVWNLPINKNQI-XJWHYERYSA-N
MW790.00 g/mol
LogP7.56
Rot. Bonds29

About [(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-[benzyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate

[(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-[benzyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 167057358) has the molecular formula C41H68N5O8P and a molecular weight of 790.00 g/mol. Its IUPAC name is [(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-[benzyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name[(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-[benzyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate
PubChem CID167057358
Molecular FormulaC41H68N5O8P
Molecular Weight790.00 g/mol
Exact Mass789.48
IUPAC Name[(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-[benzyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)N(C)Cc1ccccc1
InChIInChI=1S/C41H68N5O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-51-29-34(45(3)28-33-23-20-19-21-24-33)30-52-55(49,50)53-31-36-38(47)39(48)41(2,54-36)37-26-25-35-40(42)43-32-44-46(35)37/h19-21,23-26,32,34,36,38-39,47-48H,4-18,22,27-31H2,1-3H3,(H,49,50)(H2,42,43,44)/t34-,36-,38-,39-,41+/m1/s1
InChIKeyKRYVWNLPINKNQI-XJWHYERYSA-N
XLogP7.56
TPSA174.13 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.00
LogP ≤ 57.56
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 [(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-[benzyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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-octadecoxy-2-phenylmethoxypropyl) hydrogen phosphate
CID 170089975
[(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-benzamido-3-octadecoxypropyl] hydrogen phosphate
CID 163260062
[(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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 170092049
[(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-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 170090195
[(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-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate
CID 170089563
[(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-[(3,5-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 170089646
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methyl [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate
CID 167021708
[(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-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 170090789
[(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-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 170090892
[(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,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] hydrogen phosphate
CID 167002110
[(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-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 170243263

Frequently Asked Questions

What is the IUPAC name of [(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-[benzyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate?
The IUPAC name of [(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-[benzyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate (CID 167057358) is [(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-[benzyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate.
What is the SMILES notation for [(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-[benzyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate?
The canonical SMILES for [(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-[benzyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)N(C)Cc1ccccc1.
What is the InChIKey of [(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-[benzyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate?
The InChIKey is KRYVWNLPINKNQI-XJWHYERYSA-N. The full InChI is InChI=1S/C41H68N5O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-51-29-34(45(3)28-33-23-20-19-21-24-33)30-52-55(49,50)53-31-36-38(47)39(48)41(2,54-36)37-26-25-35-40(42)43-32-44-46(35)37/h19-21,23-26,32,34,36,38-39,47-48H,4-18,22,27-31H2,1-3H3,(H,49,50)(H2,42,43,44)/t34-,36-,38-,39-,41+/m1/s1.
What are the key properties of [(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-[benzyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate?
[(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-[benzyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 790.00 g/mol, XLogP of 7.56, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-[benzyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 167057358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).