(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

C26H29Cl2N6O7P — CID 160614170

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]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolane-2-carbonitrile
SMILESCC(=O)CCc1ccccc1OP(=O)(C[C@@H](C)C(C)=O)OC[C@H]1O[C@@](C#N)(c2cnc3c(N)ncnn23)C(Cl)(Cl)[C@H]1O
InChIInChI=1S/C26H29Cl2N6O7P/c1-15(17(3)36)12-42(38,41-19-7-5-4-6-18(19)9-8-16(2)35)39-11-20-22(37)26(27,28)25(13-29,40-20)21-10-31-24-23(30)32-14-33-34(21)24/h4-7,10,14-15,20,22,37H,8-9,11-12H2,1-3H3,(H2,30,32,33)/t15-,20-,22+,25+,42?/m1/s1
InChIKeyPFNDRFKNHFSSOT-SHDSNMFISA-N
MW639.43 g/mol
LogP3.39
Rot. Bonds12

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]-[2-(3-oxobutyl)phenoxy]phosphoryl]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]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolane-2-carbonitrile (PubChem CID 160614170) has the molecular formula C26H29Cl2N6O7P and a molecular weight of 639.43 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]-[2-(3-oxobutyl)phenoxy]phosphoryl]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]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolane-2-carbonitrile
PubChem CID160614170
Molecular FormulaC26H29Cl2N6O7P
Molecular Weight639.43 g/mol
Exact Mass638.12
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]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolane-2-carbonitrile
SMILESCC(=O)CCc1ccccc1OP(=O)(C[C@@H](C)C(C)=O)OC[C@H]1O[C@@](C#N)(c2cnc3c(N)ncnn23)C(Cl)(Cl)[C@H]1O
InChIInChI=1S/C26H29Cl2N6O7P/c1-15(17(3)36)12-42(38,41-19-7-5-4-6-18(19)9-8-16(2)35)39-11-20-22(37)26(27,28)25(13-29,40-20)21-10-31-24-23(30)32-14-33-34(21)24/h4-7,10,14-15,20,22,37H,8-9,11-12H2,1-3H3,(H2,30,32,33)/t15-,20-,22+,25+,42?/m1/s1
InChIKeyPFNDRFKNHFSSOT-SHDSNMFISA-N
XLogP3.39
TPSA192.02 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile
CID 158516980
(3S)-4-[[(2R,4S,5R)-4-chloro-5-(2,4-diaminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one
CID 158424113
[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
2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(3S)-4-[[(2R,3S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one;(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4,4-dibromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one
CID 159290008
4-amino-1-[(2R,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 159969217
(3S)-4-[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one
CID 159986663
(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
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
(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
[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 58039236
(1R,3R,4R,5R)-3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5,6-trihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexane-3-carbonitrile
CID 134369417

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]-[2-(3-oxobutyl)phenoxy]phosphoryl]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]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolane-2-carbonitrile (CID 160614170) 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]-[2-(3-oxobutyl)phenoxy]phosphoryl]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]-[2-(3-oxobutyl)phenoxy]phosphoryl]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]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolane-2-carbonitrile is CC(=O)CCc1ccccc1OP(=O)(C[C@@H](C)C(C)=O)OC[C@H]1O[C@@](C#N)(c2cnc3c(N)ncnn23)C(Cl)(Cl)[C@H]1O.
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]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolane-2-carbonitrile?
The InChIKey is PFNDRFKNHFSSOT-SHDSNMFISA-N. The full InChI is InChI=1S/C26H29Cl2N6O7P/c1-15(17(3)36)12-42(38,41-19-7-5-4-6-18(19)9-8-16(2)35)39-11-20-22(37)26(27,28)25(13-29,40-20)21-10-31-24-23(30)32-14-33-34(21)24/h4-7,10,14-15,20,22,37H,8-9,11-12H2,1-3H3,(H2,30,32,33)/t15-,20-,22+,25+,42?/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]-[2-(3-oxobutyl)phenoxy]phosphoryl]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]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolane-2-carbonitrile has a molecular weight of 639.43 g/mol, XLogP of 3.39, 12 rotatable bonds, 2 hydrogen bond donors, and 13 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]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolane-2-carbonitrile is sourced from PubChem (CID 160614170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).