[(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 [(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

C43H64N5O10P — CID 163428975

IUPAC[(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 [(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(C#N)ccc1OC
InChIInChI=1S/C43H64N5O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-54-28-36(55-27-35-25-34(26-44)20-22-38(35)53-3)29-56-59(51,52)57-30-39-41(49)42(50)43(31-45,58-39)40-23-21-37-33(2)46-32-47-48(37)40/h20-23,25,32,36,39,41-42,49-50H,4-19,24,27-30H2,1-3H3,(H,51,52)/t36-,39-,41-,42-,43+/m1/s1
InChIKeyXBVLKRNCSCTTLL-RLJQYNMKSA-N
MW841.98 g/mol
LogP7.75
Rot. Bonds30

About [(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 [(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

[(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 [(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 163428975) has the molecular formula C43H64N5O10P and a molecular weight of 841.98 g/mol. Its IUPAC name is [(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 [(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name[(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 [(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
PubChem CID163428975
Molecular FormulaC43H64N5O10P
Molecular Weight841.98 g/mol
Exact Mass841.44
IUPAC Name[(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 [(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(C#N)ccc1OC
InChIInChI=1S/C43H64N5O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-54-28-36(55-27-35-25-34(26-44)20-22-38(35)53-3)29-56-59(51,52)57-30-39-41(49)42(50)43(31-45,58-39)40-23-21-37-33(2)46-32-47-48(37)40/h20-23,25,32,36,39,41-42,49-50H,4-19,24,27-30H2,1-3H3,(H,51,52)/t36-,39-,41-,42-,43+/m1/s1
InChIKeyXBVLKRNCSCTTLL-RLJQYNMKSA-N
XLogP7.75
TPSA210.91 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.98
LogP ≤ 57.75
H-Bond Donors ≤ 53
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-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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 [(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
The IUPAC name of [(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 [(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 163428975) is [(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 [(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.
What is the SMILES notation for [(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 [(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
The canonical SMILES for [(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 [(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(C#N)ccc1OC.
What is the InChIKey of [(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 [(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
The InChIKey is XBVLKRNCSCTTLL-RLJQYNMKSA-N. The full InChI is InChI=1S/C43H64N5O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-54-28-36(55-27-35-25-34(26-44)20-22-38(35)53-3)29-56-59(51,52)57-30-39-41(49)42(50)43(31-45,58-39)40-23-21-37-33(2)46-32-47-48(37)40/h20-23,25,32,36,39,41-42,49-50H,4-19,24,27-30H2,1-3H3,(H,51,52)/t36-,39-,41-,42-,43+/m1/s1.
What are the key properties of [(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 [(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
[(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 [(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 841.98 g/mol, XLogP of 7.75, 30 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 [(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 163428975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).