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

C43H45N4O10P — CID 73330991

About 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

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 (PubChem CID 73330991) has the molecular formula C43H45N4O10P and a molecular weight of 808.83 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 73330991
• Molecular Formula: C43H45N4O10P
• Molecular Weight: 808.83 g/mol
• Exact Mass: 808.29
• IUPAC Name: 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
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[P@]2O[C@@H](Cc3ccc([N+](=O)[O-])cc3)[C@H]3CCCN32)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C43H45N4O10P/c1-28-26-45(42(49)44-41(28)48)40-25-38(57-58-46-23-7-10-36(46)37(56-58)24-29-11-17-33(18-12-29)47(50)51)39(55-40)27-54-43(30-8-5-4-6-9-30,31-13-19-34(52-2)20-14-31)32-15-21-35(53-3)22-16-32/h4-6,8-9,11-22,26,36-40H,7,10,23-25,27H2,1-3H3,(H,44,48,49)/t36-,37+,38+,39-,40-,58+/m1/s1
• InChIKey: BUQDNNYZFGSEMN-SAJMBSOVSA-N
• XLogP: 6.78
• TPSA: 156.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.83
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[P@]2O[C@@H](Cc3ccc([N+](=O)[O-])cc3)[C@H]3CCCN32)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 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?

The InChIKey is BUQDNNYZFGSEMN-SAJMBSOVSA-N. The full InChI is InChI=1S/C43H45N4O10P/c1-28-26-45(42(49)44-41(28)48)40-25-38(57-58-46-23-7-10-36(46)37(56-58)24-29-11-17-33(18-12-29)47(50)51)39(55-40)27-54-43(30-8-5-4-6-9-30,31-13-19-34(52-2)20-14-31)32-15-21-35(53-3)22-16-32/h4-6,8-9,11-22,26,36-40H,7,10,23-25,27H2,1-3H3,(H,44,48,49)/t36-,37+,38+,39-,40-,58+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 808.83 g/mol, XLogP of 6.78, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 73330991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).