2-[[[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid

C23H24FN6O9P — CID 138472819

IUPAC2-[[[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
SMILESCOC1O[C@@H]2[C@H](O1)[C@@](F)(COP(=O)(NC(C)C(=O)O)Oc1ccccc1)O[C@@]2(C#N)c1ccc2c(N)ncnn12
InChIInChI=1S/C23H24FN6O9P/c1-13(20(31)32)29-40(33,38-14-6-4-3-5-7-14)35-11-23(24)18-17(36-21(34-2)37-18)22(10-25,39-23)16-9-8-15-19(26)27-12-28-30(15)16/h3-9,12-13,17-18,21H,11H2,1-2H3,(H,29,33)(H,31,32)(H2,26,27,28)/t13?,17-,18+,21?,22+,23-,40?/m1/s1
InChIKeyIRVSIIDQCQGANO-UNBMFCFJSA-N
MW578.45 g/mol
LogP1.71
Rot. Bonds10

About 2-[[[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid

2-[[[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (PubChem CID 138472819) has the molecular formula C23H24FN6O9P and a molecular weight of 578.45 g/mol. Its IUPAC name is 2-[[[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
PubChem CID138472819
Molecular FormulaC23H24FN6O9P
Molecular Weight578.45 g/mol
Exact Mass578.13
IUPAC Name2-[[[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
SMILESCOC1O[C@@H]2[C@H](O1)[C@@](F)(COP(=O)(NC(C)C(=O)O)Oc1ccccc1)O[C@@]2(C#N)c1ccc2c(N)ncnn12
InChIInChI=1S/C23H24FN6O9P/c1-13(20(31)32)29-40(33,38-14-6-4-3-5-7-14)35-11-23(24)18-17(36-21(34-2)37-18)22(10-25,39-23)16-9-8-15-19(26)27-12-28-30(15)16/h3-9,12-13,17-18,21H,11H2,1-2H3,(H,29,33)(H,31,32)(H2,26,27,28)/t13?,17-,18+,21?,22+,23-,40?/m1/s1
InChIKeyIRVSIIDQCQGANO-UNBMFCFJSA-N
XLogP1.71
TPSA201.78 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.45
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?
The IUPAC name of 2-[[[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (CID 138472819) is 2-[[[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.
What is the SMILES notation for 2-[[[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?
The canonical SMILES for 2-[[[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is COC1O[C@@H]2[C@H](O1)[C@@](F)(COP(=O)(NC(C)C(=O)O)Oc1ccccc1)O[C@@]2(C#N)c1ccc2c(N)ncnn12.
What is the InChIKey of 2-[[[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?
The InChIKey is IRVSIIDQCQGANO-UNBMFCFJSA-N. The full InChI is InChI=1S/C23H24FN6O9P/c1-13(20(31)32)29-40(33,38-14-6-4-3-5-7-14)35-11-23(24)18-17(36-21(34-2)37-18)22(10-25,39-23)16-9-8-15-19(26)27-12-28-30(15)16/h3-9,12-13,17-18,21H,11H2,1-2H3,(H,29,33)(H,31,32)(H2,26,27,28)/t13?,17-,18+,21?,22+,23-,40?/m1/s1.
What are the key properties of 2-[[[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?
2-[[[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid has a molecular weight of 578.45 g/mol, XLogP of 1.71, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 138472819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).