(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(3-hexadecoxypropylamino)-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile

C37H57N6O7P — CID 156835133

About (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(3-hexadecoxypropylamino)-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile

(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(3-hexadecoxypropylamino)-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile (PubChem CID 156835133) has the molecular formula C37H57N6O7P and a molecular weight of 728.87 g/mol. Its IUPAC name is (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(3-hexadecoxypropylamino)-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(3-hexadecoxypropylamino)-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile
• PubChem CID: 156835133
• Molecular Formula: C37H57N6O7P
• Molecular Weight: 728.87 g/mol
• Exact Mass: 728.40
• IUPAC Name: (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(3-hexadecoxypropylamino)-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile
• SMILES: CCCCCCCCCCCCCCCCOCCCNP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C37H57N6O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-47-26-19-24-42-51(46,50-30-20-16-15-17-21-30)48-28-37(27-38)35(45)33(44)34(49-37)31-22-23-32-36(39)40-29-41-43(31)32/h15-17,20-23,29,33-35,44-45H,2-14,18-19,24-26,28H2,1H3,(H,42,46)(H2,39,40,41)/t33-,34-,35-,37+,51?/m0/s1
• InChIKey: ZWKAWLSIBSUTSA-URSAKORXSA-N
• XLogP: 7.05
• TPSA: 186.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.87
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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)-2-[[(3-hexadecoxypropylamino)-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile?

The IUPAC name of (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(3-hexadecoxypropylamino)-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile (CID 156835133) is (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(3-hexadecoxypropylamino)-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile.

What is the SMILES notation for (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(3-hexadecoxypropylamino)-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile?

The canonical SMILES for (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(3-hexadecoxypropylamino)-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile is CCCCCCCCCCCCCCCCOCCCNP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(3-hexadecoxypropylamino)-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile?

The InChIKey is ZWKAWLSIBSUTSA-URSAKORXSA-N. The full InChI is InChI=1S/C37H57N6O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-47-26-19-24-42-51(46,50-30-20-16-15-17-21-30)48-28-37(27-38)35(45)33(44)34(49-37)31-22-23-32-36(39)40-29-41-43(31)32/h15-17,20-23,29,33-35,44-45H,2-14,18-19,24-26,28H2,1H3,(H,42,46)(H2,39,40,41)/t33-,34-,35-,37+,51?/m0/s1.

What are the key properties of (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(3-hexadecoxypropylamino)-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile?

(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(3-hexadecoxypropylamino)-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile has a molecular weight of 728.87 g/mol, XLogP of 7.05, 26 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)-2-[[(3-hexadecoxypropylamino)-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile is sourced from PubChem (CID 156835133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).