[(2R,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl phenyl carbonate

C20H18N5O9P — CID 169313071

IUPAC[(2R,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl phenyl carbonate
SMILESN#C[C@@]1(c2ccc3c(N)ncnn23)O[C@@H]2CO[P@@](=O)(OCOC(=O)Oc3ccccc3)O[C@H]2[C@H]1O
InChIInChI=1S/C20H18N5O9P/c21-9-20(15-7-6-13-18(22)23-10-24-25(13)15)17(26)16-14(33-20)8-30-35(28,34-16)31-11-29-19(27)32-12-4-2-1-3-5-12/h1-7,10,14,16-17,26H,8,11H2,(H2,22,23,24)/t14-,16-,17-,20+,35+/m1/s1
InChIKeyHGRDGJDASBXBLR-XGBCTMGXSA-N
MW503.36 g/mol
LogP1.50
Rot. Bonds5

About [(2R,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl phenyl carbonate

[(2R,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl phenyl carbonate (PubChem CID 169313071) has the molecular formula C20H18N5O9P and a molecular weight of 503.36 g/mol. Its IUPAC name is [(2R,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl phenyl carbonate.

Molecular Properties

Compound Name[(2R,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl phenyl carbonate
PubChem CID169313071
Molecular FormulaC20H18N5O9P
Molecular Weight503.36 g/mol
Exact Mass503.08
IUPAC Name[(2R,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl phenyl carbonate
SMILESN#C[C@@]1(c2ccc3c(N)ncnn23)O[C@@H]2CO[P@@](=O)(OCOC(=O)Oc3ccccc3)O[C@H]2[C@H]1O
InChIInChI=1S/C20H18N5O9P/c21-9-20(15-7-6-13-18(22)23-10-24-25(13)15)17(26)16-14(33-20)8-30-35(28,34-16)31-11-29-19(27)32-12-4-2-1-3-5-12/h1-7,10,14,16-17,26H,8,11H2,(H2,22,23,24)/t14-,16-,17-,20+,35+/m1/s1
InChIKeyHGRDGJDASBXBLR-XGBCTMGXSA-N
XLogP1.50
TPSA189.75 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl phenyl carbonate with MolForge

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Related Compounds

(2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile
CID 169313018
(4aR,6R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-2-[(2R)-12-nonoxy-2-phenylmethoxydodecoxy]-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile
CID 169048129
propan-2-yl 2-[[(2S,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-sulfanylidene-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate
CID 169313009
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate
CID 170054835
propyl 2-[[(4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2,7-dihydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl]benzoate
CID 166793421
(2S)-2-[[[(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]amino]propanoic acid
CID 121304095
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl pyrimidin-2-yl carbonate
CID 169042954
(2R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 139035242
(2R,3S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 171760244
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzoyloxy-5-cyano-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 172874216
2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile
CID 177254509
[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-yl] 4-(dipropylsulfamoyl)benzoate
CID 169313059

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl phenyl carbonate?
The IUPAC name of [(2R,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl phenyl carbonate (CID 169313071) is [(2R,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl phenyl carbonate.
What is the SMILES notation for [(2R,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl phenyl carbonate?
The canonical SMILES for [(2R,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl phenyl carbonate is N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@@H]2CO[P@@](=O)(OCOC(=O)Oc3ccccc3)O[C@H]2[C@H]1O.
What is the InChIKey of [(2R,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl phenyl carbonate?
The InChIKey is HGRDGJDASBXBLR-XGBCTMGXSA-N. The full InChI is InChI=1S/C20H18N5O9P/c21-9-20(15-7-6-13-18(22)23-10-24-25(13)15)17(26)16-14(33-20)8-30-35(28,34-16)31-11-29-19(27)32-12-4-2-1-3-5-12/h1-7,10,14,16-17,26H,8,11H2,(H2,22,23,24)/t14-,16-,17-,20+,35+/m1/s1.
What are the key properties of [(2R,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl phenyl carbonate?
[(2R,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl phenyl carbonate has a molecular weight of 503.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl phenyl carbonate is sourced from PubChem (CID 169313071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).