ethyl 2-[[[(1R,3R,4R,5R)-5-chloro-1-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

C22H27ClN3O9P — CID 126675975

IUPACethyl 2-[[[(1R,3R,4R,5R)-5-chloro-1-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@]2(n3ccc(=O)[nH]c3=O)C[C@@]2(Cl)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C22H27ClN3O9P/c1-4-32-18(29)20(2,3)25-36(31,35-14-8-6-5-7-9-14)33-12-15-17(28)21(23)13-22(21,34-15)26-11-10-16(27)24-19(26)30/h5-11,15,17,28H,4,12-13H2,1-3H3,(H,25,31)(H,24,27,30)/t15-,17-,21-,22-,36?/m1/s1
InChIKeyKASAVEPENFQBMO-CERBSRFGSA-N
MW543.90 g/mol
LogP1.47
Rot. Bonds10

About ethyl 2-[[[(1R,3R,4R,5R)-5-chloro-1-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

ethyl 2-[[[(1R,3R,4R,5R)-5-chloro-1-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 126675975) has the molecular formula C22H27ClN3O9P and a molecular weight of 543.90 g/mol. Its IUPAC name is ethyl 2-[[[(1R,3R,4R,5R)-5-chloro-1-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[[(1R,3R,4R,5R)-5-chloro-1-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
PubChem CID126675975
Molecular FormulaC22H27ClN3O9P
Molecular Weight543.90 g/mol
Exact Mass543.12
IUPAC Nameethyl 2-[[[(1R,3R,4R,5R)-5-chloro-1-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@]2(n3ccc(=O)[nH]c3=O)C[C@@]2(Cl)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C22H27ClN3O9P/c1-4-32-18(29)20(2,3)25-36(31,35-14-8-6-5-7-9-14)33-12-15-17(28)21(23)13-22(21,34-15)26-11-10-16(27)24-19(26)30/h5-11,15,17,28H,4,12-13H2,1-3H3,(H,25,31)(H,24,27,30)/t15-,17-,21-,22-,36?/m1/s1
InChIKeyKASAVEPENFQBMO-CERBSRFGSA-N
XLogP1.47
TPSA158.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.90
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[[[(1R,3R,4R,5R)-5-chloro-1-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

CID 146815025
CID 146815025
methyl 2-[[[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 66688126
ethyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 118199101
ethyl 2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxy-2-methylpropanoate
CID 153237968
ethyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 166684664
ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 121309979
ethyl 2-[[[(3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 138525641
ethyl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90972494
ethyl 2-[[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 72701115
cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 129067727
ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methoxybutanoate
CID 126618140
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 159038132

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(1R,3R,4R,5R)-5-chloro-1-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[[(1R,3R,4R,5R)-5-chloro-1-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (CID 126675975) is ethyl 2-[[[(1R,3R,4R,5R)-5-chloro-1-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[[(1R,3R,4R,5R)-5-chloro-1-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[[(1R,3R,4R,5R)-5-chloro-1-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is CCOC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@]2(n3ccc(=O)[nH]c3=O)C[C@@]2(Cl)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of ethyl 2-[[[(1R,3R,4R,5R)-5-chloro-1-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The InChIKey is KASAVEPENFQBMO-CERBSRFGSA-N. The full InChI is InChI=1S/C22H27ClN3O9P/c1-4-32-18(29)20(2,3)25-36(31,35-14-8-6-5-7-9-14)33-12-15-17(28)21(23)13-22(21,34-15)26-11-10-16(27)24-19(26)30/h5-11,15,17,28H,4,12-13H2,1-3H3,(H,25,31)(H,24,27,30)/t15-,17-,21-,22-,36?/m1/s1.
What are the key properties of ethyl 2-[[[(1R,3R,4R,5R)-5-chloro-1-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
ethyl 2-[[[(1R,3R,4R,5R)-5-chloro-1-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 543.90 g/mol, XLogP of 1.47, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(1R,3R,4R,5R)-5-chloro-1-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 126675975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).