(2R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile

C22H23Cl2N6O6P — CID 158516980

IUPAC(2R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile
SMILESCC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@](C#N)(c2cnc3c(N)ncnn23)C(Cl)(Cl)[C@H]1O)Oc1ccccc1
InChIInChI=1S/C22H23Cl2N6O6P/c1-13(14(2)31)10-37(33,36-15-6-4-3-5-7-15)34-9-16-18(32)22(23,24)21(11-25,35-16)17-8-27-20-19(26)28-12-29-30(17)20/h3-8,12-13,16,18,32H,9-10H2,1-2H3,(H2,26,28,29)/t13-,16-,18+,21+,37?/m1/s1
InChIKeySNVFSHZFAAINFV-SIBIPTLYSA-N
MW569.34 g/mol
LogP2.87
Rot. Bonds9

About (2R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile

(2R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile (PubChem CID 158516980) has the molecular formula C22H23Cl2N6O6P and a molecular weight of 569.34 g/mol. Its IUPAC name is (2R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile
PubChem CID158516980
Molecular FormulaC22H23Cl2N6O6P
Molecular Weight569.34 g/mol
Exact Mass568.08
IUPAC Name(2R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile
SMILESCC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@](C#N)(c2cnc3c(N)ncnn23)C(Cl)(Cl)[C@H]1O)Oc1ccccc1
InChIInChI=1S/C22H23Cl2N6O6P/c1-13(14(2)31)10-37(33,36-15-6-4-3-5-7-15)34-9-16-18(32)22(23,24)21(11-25,35-16)17-8-27-20-19(26)28-12-29-30(17)20/h3-8,12-13,16,18,32H,9-10H2,1-2H3,(H2,26,28,29)/t13-,16-,18+,21+,37?/m1/s1
InChIKeySNVFSHZFAAINFV-SIBIPTLYSA-N
XLogP2.87
TPSA174.95 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolane-2-carbonitrile
CID 160614170
[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 75604714
(2R,4S,5R)-2-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile
CID 158926865
(2R)-2-amino-3-[[(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]propanoic acid
CID 174193067
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate
CID 51041120
propan-2-yl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-cyano-3,4-dihydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate
CID 58527326
ethyl (2S)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 158201774
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158927028
(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
(3S)-4-[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one
CID 158015604
2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 157312853
propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-chloro-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166015818

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile?
The IUPAC name of (2R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile (CID 158516980) is (2R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile.
What is the SMILES notation for (2R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile?
The canonical SMILES for (2R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile is CC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@](C#N)(c2cnc3c(N)ncnn23)C(Cl)(Cl)[C@H]1O)Oc1ccccc1.
What is the InChIKey of (2R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile?
The InChIKey is SNVFSHZFAAINFV-SIBIPTLYSA-N. The full InChI is InChI=1S/C22H23Cl2N6O6P/c1-13(14(2)31)10-37(33,36-15-6-4-3-5-7-15)34-9-16-18(32)22(23,24)21(11-25,35-16)17-8-27-20-19(26)28-12-29-30(17)20/h3-8,12-13,16,18,32H,9-10H2,1-2H3,(H2,26,28,29)/t13-,16-,18+,21+,37?/m1/s1.
What are the key properties of (2R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile?
(2R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile has a molecular weight of 569.34 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile is sourced from PubChem (CID 158516980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).