[(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

C40H63N6O9P — CID 170090892

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-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@](O1)(C)C2=CC=C3N2N=CN=C3N)O)O)OCC4=NC=C(C=C4)C#N
InChIInChI=1S/C40H63N6O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-51-27-33(52-26-32-20-19-31(24-41)25-43-32)28-53-56(49,50)54-29-35-37(47)38(48)40(2,55-35)36-22-21-34-39(42)44-30-45-46(34)36/h19-22,25,30,33,35,37-38,47-48H,3-18,23,26-29H2,1-2H3,(H,49,50)(H2,42,44,45)/t33-,35-,37-,38-,40+/m1/s1
InChIKeyVDTNQELMKUUDLI-RTZKIGCUSA-N
MW802.90 g/mol
LogP6.10
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-[(5-cyano-2-pyridinyl)methoxy]-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-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 170090892) has the molecular formula C40H63N6O9P and a molecular weight of 802.90 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-[(5-cyano-2-pyridinyl)methoxy]-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-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
PubChem CID170090892
Molecular FormulaC40H63N6O9P
Molecular Weight802.90 g/mol
Exact Mass802.44
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-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@](O1)(C)C2=CC=C3N2N=CN=C3N)O)O)OCC4=NC=C(C=C4)C#N
InChIInChI=1S/C40H63N6O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-51-27-33(52-26-32-20-19-31(24-41)25-43-32)28-53-56(49,50)54-29-35-37(47)38(48)40(2,55-35)36-22-21-34-39(42)44-30-45-46(34)36/h19-22,25,30,33,35,37-38,47-48H,3-18,23,26-29H2,1-2H3,(H,49,50)(H2,42,44,45)/t33-,35-,37-,38-,40+/m1/s1
InChIKeyVDTNQELMKUUDLI-RTZKIGCUSA-N
XLogP6.10
TPSA217.00 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms56
Complexity1190

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.90
LogP ≤ 56.10
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,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 with MolForge

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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-[(5-cyano-2-pyridinyl)methoxy]-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-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 170090892) 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-[(5-cyano-2-pyridinyl)methoxy]-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-[(5-cyano-2-pyridinyl)methoxy]-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-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@](O1)(C)C2=CC=C3N2N=CN=C3N)O)O)OCC4=NC=C(C=C4)C#N.
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-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
The InChIKey is VDTNQELMKUUDLI-RTZKIGCUSA-N. The full InChI is InChI=1S/C40H63N6O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-51-27-33(52-26-32-20-19-31(24-41)25-43-32)28-53-56(49,50)54-29-35-37(47)38(48)40(2,55-35)36-22-21-34-39(42)44-30-45-46(34)36/h19-22,25,30,33,35,37-38,47-48H,3-18,23,26-29H2,1-2H3,(H,49,50)(H2,42,44,45)/t33-,35-,37-,38-,40+/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-[(5-cyano-2-pyridinyl)methoxy]-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-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 802.90 g/mol, XLogP of 6.10, 29 rotatable bonds, 4 hydrogen bond donors, and 14 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-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 170090892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).