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

C24H31N4O6P — CID 165013457

IUPAC1-[(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
SMILESC=C1NC(=O)C(C)=CN1[C@H]1C[C@@H](O[P@@]2O[C@@H](Cc3ccc([N+](=O)[O-])cc3)[C@H]3CCCN32)[C@@H](CC)O1
InChIInChI=1S/C24H31N4O6P/c1-4-20-22(13-23(32-20)26-14-15(2)24(29)25-16(26)3)34-35-27-11-5-6-19(27)21(33-35)12-17-7-9-18(10-8-17)28(30)31/h7-10,14,19-23H,3-6,11-13H2,1-2H3,(H,25,29)/t19-,20-,21+,22-,23-,35-/m1/s1
InChIKeyKAXCIJIDTQKZSA-NVPNKWDHSA-N
MW502.51 g/mol
LogP3.94
Rot. Bonds7

About 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

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 (PubChem CID 165013457) has the molecular formula C24H31N4O6P and a molecular weight of 502.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID165013457
Molecular FormulaC24H31N4O6P
Molecular Weight502.51 g/mol
Exact Mass502.20
IUPAC Name1-[(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
SMILESC=C1NC(=O)C(C)=CN1[C@H]1C[C@@H](O[P@@]2O[C@@H](Cc3ccc([N+](=O)[O-])cc3)[C@H]3CCCN32)[C@@H](CC)O1
InChIInChI=1S/C24H31N4O6P/c1-4-20-22(13-23(32-20)26-14-15(2)24(29)25-16(26)3)34-35-27-11-5-6-19(27)21(33-35)12-17-7-9-18(10-8-17)28(30)31/h7-10,14,19-23H,3-6,11-13H2,1-2H3,(H,25,29)/t19-,20-,21+,22-,23-,35-/m1/s1
InChIKeyKAXCIJIDTQKZSA-NVPNKWDHSA-N
XLogP3.94
TPSA106.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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
1-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-[(4-nitrophenyl)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 73330991
1-ethyl-N-[(4-nitrophenyl)methyl]piperidin-3-amine
CID 61171344
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
(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
3-[(2R,4S,5R)-4-[[(1S,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]-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 170329082
1-[(2R,4R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
CID 58287943
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
N-[9-[(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]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide
CID 158121400
(2R)-2-(2,2-dimethylpentyl)-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 139311784
1-[(2-methylidenecyclohexyl)methyl]-4-nitrobenzene
CID 54399752
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1NC(=O)C(C)=CN1[C@H]1C[C@@H](O[P@@]2O[C@@H](Cc3ccc([N+](=O)[O-])cc3)[C@H]3CCCN32)[C@@H](CC)O1.
What is the InChIKey of 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?
The InChIKey is KAXCIJIDTQKZSA-NVPNKWDHSA-N. The full InChI is InChI=1S/C24H31N4O6P/c1-4-20-22(13-23(32-20)26-14-15(2)24(29)25-16(26)3)34-35-27-11-5-6-19(27)21(33-35)12-17-7-9-18(10-8-17)28(30)31/h7-10,14,19-23H,3-6,11-13H2,1-2H3,(H,25,29)/t19-,20-,21+,22-,23-,35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 502.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165013457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).