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

C₂₆H₃₃N₆O₇P — CID 156835297

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

(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(cyclobutylmethoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile (PubChem CID 156835297) has the molecular formula C₂₆H₃₃N₆O₇P and a molecular weight of 572.56 g/mol. Its IUPAC name is (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(cyclobutylmethoxy)propan-2-yl]amino]-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-[[[[(2S)-1-(cyclobutylmethoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile
• PubChem CID: 156835297
• Molecular Formula: C₂₆H₃₃N₆O₇P
• Molecular Weight: 572.56 g/mol
• Exact Mass: 572.21
• IUPAC Name: (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(cyclobutylmethoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile
• SMILES: C[C@@H](COCC1CCC1)N[P@](=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C26H33N6O7P/c1-17(12-36-13-18-6-5-7-18)31-40(35,39-19-8-3-2-4-9-19)37-15-26(14-27)24(34)22(33)23(38-26)20-10-11-21-25(28)29-16-30-32(20)21/h2-4,8-11,16-18,22-24,33-34H,5-7,12-13,15H2,1H3,(H,31,35)(H2,28,29,30)/t17-,22-,23-,24-,26+,40-/m0/s1
• InChIKey: YZHUAVNSUBFOAG-PWUUUBCISA-N
• XLogP: 2.37
• TPSA: 186.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.56
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[[[[(2S)-1-(cyclobutylmethoxy)propan-2-yl]amino]-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-[[[[(2S)-1-(cyclobutylmethoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile (CID 156835297) is (2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(cyclobutylmethoxy)propan-2-yl]amino]-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-[[[[(2S)-1-(cyclobutylmethoxy)propan-2-yl]amino]-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-[[[[(2S)-1-(cyclobutylmethoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile is C[C@@H](COCC1CCC1)N[P@](=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-[[[[(2S)-1-(cyclobutylmethoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile?

The InChIKey is YZHUAVNSUBFOAG-PWUUUBCISA-N. The full InChI is InChI=1S/C26H33N6O7P/c1-17(12-36-13-18-6-5-7-18)31-40(35,39-19-8-3-2-4-9-19)37-15-26(14-27)24(34)22(33)23(38-26)20-10-11-21-25(28)29-16-30-32(20)21/h2-4,8-11,16-18,22-24,33-34H,5-7,12-13,15H2,1H3,(H,31,35)(H2,28,29,30)/t17-,22-,23-,24-,26+,40-/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-[[[[(2S)-1-(cyclobutylmethoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile?

(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[[(2S)-1-(cyclobutylmethoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile has a molecular weight of 572.56 g/mol, XLogP of 2.37, 12 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-[[[[(2S)-1-(cyclobutylmethoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolane-2-carbonitrile is sourced from PubChem (CID 156835297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156835297 — identifiers, structure, computed properties (public domain)

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