[(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)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate

C42H63FN7O8P — CID 164764613

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 [(2R)-2-[(3-cyano-5-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)N(C)Cc1cc(F)cc(C#N)c1
InChIInChI=1S/C42H63FN7O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-55-27-35(49(2)26-33-22-32(25-44)23-34(43)24-33)28-56-59(53,54)57-29-37-39(51)40(52)42(30-45,58-37)38-20-19-36-41(46)47-31-48-50(36)38/h19-20,22-24,31,35,37,39-40,51-52H,3-18,21,26-29H2,1-2H3,(H,53,54)(H2,46,47,48)/t35-,37-,39-,40-,42+/m1/s1
InChIKeyDRANZSCRPQXMGU-DTHCRKTFSA-N
MW843.98 g/mol
LogP7.07
Rot. Bonds29

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 [(2R)-2-[(3-cyano-5-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] 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 [(2R)-2-[(3-cyano-5-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 164764613) has the molecular formula C42H63FN7O8P and a molecular weight of 843.98 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 [(2R)-2-[(3-cyano-5-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] 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 [(2R)-2-[(3-cyano-5-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate
PubChem CID164764613
Molecular FormulaC42H63FN7O8P
Molecular Weight843.98 g/mol
Exact Mass843.45
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 [(2R)-2-[(3-cyano-5-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)N(C)Cc1cc(F)cc(C#N)c1
InChIInChI=1S/C42H63FN7O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-55-27-35(49(2)26-33-22-32(25-44)23-34(43)24-33)28-56-59(53,54)57-29-37-39(51)40(52)42(30-45,58-37)38-20-19-36-41(46)47-31-48-50(36)38/h19-20,22-24,31,35,37,39-40,51-52H,3-18,21,26-29H2,1-2H3,(H,53,54)(H2,46,47,48)/t35-,37-,39-,40-,42+/m1/s1
InChIKeyDRANZSCRPQXMGU-DTHCRKTFSA-N
XLogP7.07
TPSA221.71 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.98
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(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)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate with MolForge

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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 [(2R)-2-[(3-cyano-5-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] 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 [(2R)-2-[(3-cyano-5-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate (CID 164764613) 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 [(2R)-2-[(3-cyano-5-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] 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 [(2R)-2-[(3-cyano-5-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] 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 [(2R)-2-[(3-cyano-5-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)N(C)Cc1cc(F)cc(C#N)c1.
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 [(2R)-2-[(3-cyano-5-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate?
The InChIKey is DRANZSCRPQXMGU-DTHCRKTFSA-N. The full InChI is InChI=1S/C42H63FN7O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-55-27-35(49(2)26-33-22-32(25-44)23-34(43)24-33)28-56-59(53,54)57-29-37-39(51)40(52)42(30-45,58-37)38-20-19-36-41(46)47-31-48-50(36)38/h19-20,22-24,31,35,37,39-40,51-52H,3-18,21,26-29H2,1-2H3,(H,53,54)(H2,46,47,48)/t35-,37-,39-,40-,42+/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 [(2R)-2-[(3-cyano-5-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] 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 [(2R)-2-[(3-cyano-5-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 843.98 g/mol, XLogP of 7.07, 29 rotatable bonds, 4 hydrogen bond donors, and 14 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 [(2R)-2-[(3-cyano-5-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 164764613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).