1-[(2R,4R,5R)-4-[[(1R,3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one

C23H30N3O4P — CID 164953263

IUPAC1-[(2R,4R,5R)-4-[[(1R,3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
SMILESC=C1NC(=O)C(C)=CN1[C@H]1C[C@@H](O[P@@]2O[C@@H](c3ccccc3)[C@H]3CCCN32)[C@@H](CC)O1
InChIInChI=1S/C23H30N3O4P/c1-4-19-20(13-21(28-19)25-14-15(2)23(27)24-16(25)3)29-31-26-12-8-11-18(26)22(30-31)17-9-6-5-7-10-17/h5-7,9-10,14,18-22H,3-4,8,11-13H2,1-2H3,(H,24,27)/t18-,19-,20-,21-,22+,31+/m1/s1
InChIKeyAUZFVAXLQYFLGN-VIVGZPBJSA-N
MW443.48 g/mol
LogP4.17
Rot. Bonds5

About 1-[(2R,4R,5R)-4-[[(1R,3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one

1-[(2R,4R,5R)-4-[[(1R,3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one (PubChem CID 164953263) has the molecular formula C23H30N3O4P and a molecular weight of 443.48 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-[[(1R,3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,4R,5R)-4-[[(1R,3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
PubChem CID164953263
Molecular FormulaC23H30N3O4P
Molecular Weight443.48 g/mol
Exact Mass443.20
IUPAC Name1-[(2R,4R,5R)-4-[[(1R,3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
SMILESC=C1NC(=O)C(C)=CN1[C@H]1C[C@@H](O[P@@]2O[C@@H](c3ccccc3)[C@H]3CCCN32)[C@@H](CC)O1
InChIInChI=1S/C23H30N3O4P/c1-4-19-20(13-21(28-19)25-14-15(2)23(27)24-16(25)3)29-31-26-12-8-11-18(26)22(30-31)17-9-6-5-7-10-17/h5-7,9-10,14,18-22H,3-4,8,11-13H2,1-2H3,(H,24,27)/t18-,19-,20-,21-,22+,31+/m1/s1
InChIKeyAUZFVAXLQYFLGN-VIVGZPBJSA-N
XLogP4.17
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2R,4R,5R)-4-[[(1R,3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one with MolForge

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Related Compounds

1-[(2R,4R,5R)-4-[[(1R,3S,3aR)-3-[(4-nitrophenyl)methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
CID 165013457
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
1-[(2R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 158752048
1-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-methoxyoxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 157083027
1-[4-[[(3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 158086352
(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
1-[(2R,4R,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;N-[1-[(2R,4R,5R)-4-[[(1S,3R,3aR)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide;N-[1-[(2R,4R,5R)-4-[[(1S,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 158221248
N-[9-[(2R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide
CID 158815362
N-[1-[(2R,5R)-4-[[(1R,3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 167608437
1-[(2R,4R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
CID 58287943
3-[(2R,4S,5R)-4-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 174175484
1-[(2R,4S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 73332318

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-4-[[(1R,3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one?
The IUPAC name of 1-[(2R,4R,5R)-4-[[(1R,3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one (CID 164953263) is 1-[(2R,4R,5R)-4-[[(1R,3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2R,4R,5R)-4-[[(1R,3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2R,4R,5R)-4-[[(1R,3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one is C=C1NC(=O)C(C)=CN1[C@H]1C[C@@H](O[P@@]2O[C@@H](c3ccccc3)[C@H]3CCCN32)[C@@H](CC)O1.
What is the InChIKey of 1-[(2R,4R,5R)-4-[[(1R,3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one?
The InChIKey is AUZFVAXLQYFLGN-VIVGZPBJSA-N. The full InChI is InChI=1S/C23H30N3O4P/c1-4-19-20(13-21(28-19)25-14-15(2)23(27)24-16(25)3)29-31-26-12-8-11-18(26)22(30-31)17-9-6-5-7-10-17/h5-7,9-10,14,18-22H,3-4,8,11-13H2,1-2H3,(H,24,27)/t18-,19-,20-,21-,22+,31+/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-4-[[(1R,3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one?
1-[(2R,4R,5R)-4-[[(1R,3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one has a molecular weight of 443.48 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-4-[[(1R,3S,3aR)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 164953263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).