[(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-(2,4-dioxopyrimidin-1-yl)-5-ethyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate

C28H38N3O8P — CID 158896459

IUPAC[(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-(2,4-dioxopyrimidin-1-yl)-5-ethyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OCOC(=O)C(C)(C)C)C1O[P@@]1O[C@@](C)(c2ccccc2)[C@H]2CCCN21
InChIInChI=1S/C28H38N3O8P/c1-6-19-22(38-40-31-15-10-13-20(31)28(5,39-40)18-11-8-7-9-12-18)23(35-17-36-25(33)27(2,3)4)24(37-19)30-16-14-21(32)29-26(30)34/h7-9,11-12,14,16,19-20,22-24H,6,10,13,15,17H2,1-5H3,(H,29,32,34)/t19-,20-,22?,23+,24-,28+,40+/m1/s1
InChIKeyJEWWDKXJZGECSW-SKAASXLLSA-N
MW575.60 g/mol
LogP3.80
Rot. Bonds8

About [(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-(2,4-dioxopyrimidin-1-yl)-5-ethyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate

[(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-(2,4-dioxopyrimidin-1-yl)-5-ethyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 158896459) has the molecular formula C28H38N3O8P and a molecular weight of 575.60 g/mol. Its IUPAC name is [(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-(2,4-dioxopyrimidin-1-yl)-5-ethyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-(2,4-dioxopyrimidin-1-yl)-5-ethyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
PubChem CID158896459
Molecular FormulaC28H38N3O8P
Molecular Weight575.60 g/mol
Exact Mass575.24
IUPAC Name[(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-(2,4-dioxopyrimidin-1-yl)-5-ethyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OCOC(=O)C(C)(C)C)C1O[P@@]1O[C@@](C)(c2ccccc2)[C@H]2CCCN21
InChIInChI=1S/C28H38N3O8P/c1-6-19-22(38-40-31-15-10-13-20(31)28(5,39-40)18-11-8-7-9-12-18)23(35-17-36-25(33)27(2,3)4)24(37-19)30-16-14-21(32)29-26(30)34/h7-9,11-12,14,16,19-20,22-24H,6,10,13,15,17H2,1-5H3,(H,29,32,34)/t19-,20-,22?,23+,24-,28+,40+/m1/s1
InChIKeyJEWWDKXJZGECSW-SKAASXLLSA-N
XLogP3.80
TPSA121.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-(2,4-dioxopyrimidin-1-yl)-5-ethyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

1-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 157218473
N-[1-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide;N-[1-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 158887857
(1S,3S,3aR)-1-[(2R,5S)-2-ethyl-5-methyloxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
CID 157377715
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 677806
1-[(2S,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465347
1-[(2R,3S,5R)-3-(aminomethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 126550157
[2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 178052321
1-[(2R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70658640
1-[(2S,4R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465356
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 153213214
[2,2-dimethylpropanoyloxymethoxy-[1-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 178009712
[2,2-dimethylpropanoyloxymethoxy-[(Z)-2-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 130469091

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-(2,4-dioxopyrimidin-1-yl)-5-ethyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-(2,4-dioxopyrimidin-1-yl)-5-ethyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate (CID 158896459) is [(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-(2,4-dioxopyrimidin-1-yl)-5-ethyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-(2,4-dioxopyrimidin-1-yl)-5-ethyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-(2,4-dioxopyrimidin-1-yl)-5-ethyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate is CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OCOC(=O)C(C)(C)C)C1O[P@@]1O[C@@](C)(c2ccccc2)[C@H]2CCCN21.
What is the InChIKey of [(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-(2,4-dioxopyrimidin-1-yl)-5-ethyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is JEWWDKXJZGECSW-SKAASXLLSA-N. The full InChI is InChI=1S/C28H38N3O8P/c1-6-19-22(38-40-31-15-10-13-20(31)28(5,39-40)18-11-8-7-9-12-18)23(35-17-36-25(33)27(2,3)4)24(37-19)30-16-14-21(32)29-26(30)34/h7-9,11-12,14,16,19-20,22-24H,6,10,13,15,17H2,1-5H3,(H,29,32,34)/t19-,20-,22?,23+,24-,28+,40+/m1/s1.
What are the key properties of [(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-(2,4-dioxopyrimidin-1-yl)-5-ethyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate?
[(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-(2,4-dioxopyrimidin-1-yl)-5-ethyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 575.60 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-(2,4-dioxopyrimidin-1-yl)-5-ethyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158896459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).