[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxymethyl 2-propylpentanoate

C27H34N5O9P — CID 169312956

About [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxymethyl 2-propylpentanoate

[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxymethyl 2-propylpentanoate (PubChem CID 169312956) has the molecular formula C27H34N5O9P and a molecular weight of 603.57 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]methoxy-phenoxyphosphoryl]oxymethyl 2-propylpentanoate.

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]methoxy-phenoxyphosphoryl]oxymethyl 2-propylpentanoate
• PubChem CID: 169312956
• Molecular Formula: C27H34N5O9P
• Molecular Weight: 603.57 g/mol
• Exact Mass: 603.21
• 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]methoxy-phenoxyphosphoryl]oxymethyl 2-propylpentanoate
• SMILES: CCCC(CCC)C(=O)OCOP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C27H34N5O9P/c1-3-8-18(9-4-2)26(35)37-17-39-42(36,41-19-10-6-5-7-11-19)38-14-21-23(33)24(34)27(15-28,40-21)22-13-12-20-25(29)30-16-31-32(20)22/h5-7,10-13,16,18,21,23-24,33-34H,3-4,8-9,14,17H2,1-2H3,(H2,29,30,31)/t21-,23-,24-,27+,42?/m1/s1
• InChIKey: SNKVICCHINUHBF-WODXELPVSA-N
• XLogP: 3.09
• TPSA: 200.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.57
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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]methoxy-phenoxyphosphoryl]oxymethyl 2-propylpentanoate?

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]methoxy-phenoxyphosphoryl]oxymethyl 2-propylpentanoate (CID 169312956) is [[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxymethyl 2-propylpentanoate.

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]methoxy-phenoxyphosphoryl]oxymethyl 2-propylpentanoate?

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]methoxy-phenoxyphosphoryl]oxymethyl 2-propylpentanoate is CCCC(CCC)C(=O)OCOP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.

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]methoxy-phenoxyphosphoryl]oxymethyl 2-propylpentanoate?

The InChIKey is SNKVICCHINUHBF-WODXELPVSA-N. The full InChI is InChI=1S/C27H34N5O9P/c1-3-8-18(9-4-2)26(35)37-17-39-42(36,41-19-10-6-5-7-11-19)38-14-21-23(33)24(34)27(15-28,40-21)22-13-12-20-25(29)30-16-31-32(20)22/h5-7,10-13,16,18,21,23-24,33-34H,3-4,8-9,14,17H2,1-2H3,(H2,29,30,31)/t21-,23-,24-,27+,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]methoxy-phenoxyphosphoryl]oxymethyl 2-propylpentanoate?

[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxymethyl 2-propylpentanoate has a molecular weight of 603.57 g/mol, XLogP of 3.09, 14 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-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxymethyl 2-propylpentanoate is sourced from PubChem (CID 169312956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).