propan-2-yl (2S)-3-[[(2R,3R,4R,5S)-5-(1-aminopyrrolo[1,2-d][1,2,4]triazin-6-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate

C26H34ClN4O8P — CID 158348090

IUPACpropan-2-yl (2S)-3-[[(2R,3R,4R,5S)-5-(1-aminopyrrolo[1,2-d][1,2,4]triazin-6-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate
SMILESCC(C)OC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@](C)(c2ccc3c(N)nncn23)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1
InChIInChI=1S/C26H34ClN4O8P/c1-15(2)37-24(33)16(3)13-40(35,39-18-8-6-17(27)7-9-18)36-12-20-22(32)25(4,34)26(5,38-20)21-11-10-19-23(28)30-29-14-31(19)21/h6-11,14-16,20,22,32,34H,12-13H2,1-5H3,(H2,28,30)/t16-,20-,22-,25-,26+,40?/m1/s1
InChIKeyGRZFEUZEZGAYCO-ZTGGMCCGSA-N
MW597.01 g/mol
LogP3.57
Rot. Bonds10

About propan-2-yl (2S)-3-[[(2R,3R,4R,5S)-5-(1-aminopyrrolo[1,2-d][1,2,4]triazin-6-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[(2R,3R,4R,5S)-5-(1-aminopyrrolo[1,2-d][1,2,4]triazin-6-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate (PubChem CID 158348090) has the molecular formula C26H34ClN4O8P and a molecular weight of 597.01 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(2R,3R,4R,5S)-5-(1-aminopyrrolo[1,2-d][1,2,4]triazin-6-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-3-[[(2R,3R,4R,5S)-5-(1-aminopyrrolo[1,2-d][1,2,4]triazin-6-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate
PubChem CID158348090
Molecular FormulaC26H34ClN4O8P
Molecular Weight597.01 g/mol
Exact Mass596.18
IUPAC Namepropan-2-yl (2S)-3-[[(2R,3R,4R,5S)-5-(1-aminopyrrolo[1,2-d][1,2,4]triazin-6-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate
SMILESCC(C)OC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@](C)(c2ccc3c(N)nncn23)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1
InChIInChI=1S/C26H34ClN4O8P/c1-15(2)37-24(33)16(3)13-40(35,39-18-8-6-17(27)7-9-18)36-12-20-22(32)25(4,34)26(5,38-20)21-11-10-19-23(28)30-29-14-31(19)21/h6-11,14-16,20,22,32,34H,12-13H2,1-5H3,(H2,28,30)/t16-,20-,22-,25-,26+,40?/m1/s1
InChIKeyGRZFEUZEZGAYCO-ZTGGMCCGSA-N
XLogP3.57
TPSA167.73 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.01
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-3-[[(2R,3R,4R,5S)-5-(1-aminopyrrolo[1,2-d][1,2,4]triazin-6-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate with MolForge

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Related Compounds

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)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 163574464
2,2-dimethylpropyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate
CID 159104627
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
cyclopentyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate
CID 157441853
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
benzyl (2S)-3-[[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate
CID 58227023
propan-2-yl (2S)-3-[[(2S,4R,5S)-4-chloro-3-hydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 157361136
propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 159710458
propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
CID 159187913
(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(3aR,4R,6R,6aR)-4-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-oxo-6-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(2R,3R,4S,5R)-3,4-dihydroxy-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-2-carbonitrile;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 157197650
(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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[(2R,3R,4R,5S)-5-(1-aminopyrrolo[1,2-d][1,2,4]triazin-6-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate?
The IUPAC name of propan-2-yl (2S)-3-[[(2R,3R,4R,5S)-5-(1-aminopyrrolo[1,2-d][1,2,4]triazin-6-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate (CID 158348090) is propan-2-yl (2S)-3-[[(2R,3R,4R,5S)-5-(1-aminopyrrolo[1,2-d][1,2,4]triazin-6-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate.
What is the SMILES notation for propan-2-yl (2S)-3-[[(2R,3R,4R,5S)-5-(1-aminopyrrolo[1,2-d][1,2,4]triazin-6-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate?
The canonical SMILES for propan-2-yl (2S)-3-[[(2R,3R,4R,5S)-5-(1-aminopyrrolo[1,2-d][1,2,4]triazin-6-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate is CC(C)OC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@](C)(c2ccc3c(N)nncn23)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl (2S)-3-[[(2R,3R,4R,5S)-5-(1-aminopyrrolo[1,2-d][1,2,4]triazin-6-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate?
The InChIKey is GRZFEUZEZGAYCO-ZTGGMCCGSA-N. The full InChI is InChI=1S/C26H34ClN4O8P/c1-15(2)37-24(33)16(3)13-40(35,39-18-8-6-17(27)7-9-18)36-12-20-22(32)25(4,34)26(5,38-20)21-11-10-19-23(28)30-29-14-31(19)21/h6-11,14-16,20,22,32,34H,12-13H2,1-5H3,(H2,28,30)/t16-,20-,22-,25-,26+,40?/m1/s1.
What are the key properties of propan-2-yl (2S)-3-[[(2R,3R,4R,5S)-5-(1-aminopyrrolo[1,2-d][1,2,4]triazin-6-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate?
propan-2-yl (2S)-3-[[(2R,3R,4R,5S)-5-(1-aminopyrrolo[1,2-d][1,2,4]triazin-6-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate has a molecular weight of 597.01 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-3-[[(2R,3R,4R,5S)-5-(1-aminopyrrolo[1,2-d][1,2,4]triazin-6-yl)-3,4-dihydroxy-4,5-dimethyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]-2-methylpropanoate is sourced from PubChem (CID 158348090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).