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

C25H37N6O10P — CID 170321305

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-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]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-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate (PubChem CID 170321305) has the molecular formula C25H37N6O10P and a molecular weight of 612.58 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-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]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-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate
• PubChem CID: 170321305
• Molecular Formula: C25H37N6O10P
• Molecular Weight: 612.58 g/mol
• Exact Mass: 612.23
• 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-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate
• SMILES: CCCC(CCC)C(=O)OCOP(=O)(N[C@@H](C)C(=O)OC)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H37N6O10P/c1-5-7-16(8-6-2)24(35)38-14-40-42(36,30-15(3)23(34)37-4)39-11-18-20(32)21(33)25(12-26,41-18)19-10-9-17-22(27)28-13-29-31(17)19/h9-10,13,15-16,18,20-21,32-33H,5-8,11,14H2,1-4H3,(H,30,36)(H2,27,28,29)/t15-,18+,20+,21+,25-,42?/m0/s1
• InChIKey: AISXJIHROCVGOR-MCYWHABDSA-N
• XLogP: 1.16
• TPSA: 229.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.58
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]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-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate (CID 170321305) 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-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]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-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]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-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate is CCCC(CCC)C(=O)OCOP(=O)(N[C@@H](C)C(=O)OC)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

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-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate?

The InChIKey is AISXJIHROCVGOR-MCYWHABDSA-N. The full InChI is InChI=1S/C25H37N6O10P/c1-5-7-16(8-6-2)24(35)38-14-40-42(36,30-15(3)23(34)37-4)39-11-18-20(32)21(33)25(12-26,41-18)19-10-9-17-22(27)28-13-29-31(17)19/h9-10,13,15-16,18,20-21,32-33H,5-8,11,14H2,1-4H3,(H,30,36)(H2,27,28,29)/t15-,18+,20+,21+,25-,42?/m0/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-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]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-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate has a molecular weight of 612.58 g/mol, XLogP of 1.16, 15 rotatable bonds, 4 hydrogen bond donors, and 15 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-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl 2-propylpentanoate is sourced from PubChem (CID 170321305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).