1-[(2R,3R,4R,5R)-4-[[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one

C45H55N4O10PS — CID 166105453

About 1-[(2R,3R,4R,5R)-4-[[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one

1-[(2R,3R,4R,5R)-4-[[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one (PubChem CID 166105453) has the molecular formula C45H55N4O10PS and a molecular weight of 874.99 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4-[[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-4-[[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one
• PubChem CID: 166105453
• Molecular Formula: C45H55N4O10PS
• Molecular Weight: 874.99 g/mol
• Exact Mass: 874.34
• IUPAC Name: 1-[(2R,3R,4R,5R)-4-[[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one
• SMILES: COCCO[C@@H]1[C@H](OP2(=O)O[C@@H]3CCCC[C@H]3S2)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cc(C)c(/N=C2/CCCN2C)nc1=O
• InChI: InChI=1S/C45H55N4O10PS/c1-30-28-49(44(50)47-42(30)46-39-16-11-25-48(39)2)43-41(55-27-26-52-3)40(59-60(51)58-36-14-9-10-15-38(36)61-60)37(57-43)29-56-45(31-12-7-6-8-13-31,32-17-21-34(53-4)22-18-32)33-19-23-35(54-5)24-20-33/h6-8,12-13,17-24,28,36-38,40-41,43H,9-11,14-16,25-27,29H2,1-5H3/b46-39-/t36-,37-,38-,40-,41-,43-,60?/m1/s1
• InChIKey: UPBKLBFKOBXSNF-GJWZJDQDSA-N
• XLogP: 7.83
• TPSA: 141.40 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.99
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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,3R,4R,5R)-4-[[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one?

The IUPAC name of 1-[(2R,3R,4R,5R)-4-[[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one (CID 166105453) is 1-[(2R,3R,4R,5R)-4-[[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-4-[[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one?

The canonical SMILES for 1-[(2R,3R,4R,5R)-4-[[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one is COCCO[C@@H]1[C@H](OP2(=O)O[C@@H]3CCCC[C@H]3S2)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cc(C)c(/N=C2/CCCN2C)nc1=O.

What is the InChIKey of 1-[(2R,3R,4R,5R)-4-[[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one?

The InChIKey is UPBKLBFKOBXSNF-GJWZJDQDSA-N. The full InChI is InChI=1S/C45H55N4O10PS/c1-30-28-49(44(50)47-42(30)46-39-16-11-25-48(39)2)43-41(55-27-26-52-3)40(59-60(51)58-36-14-9-10-15-38(36)61-60)37(57-43)29-56-45(31-12-7-6-8-13-31,32-17-21-34(53-4)22-18-32)33-19-23-35(54-5)24-20-33/h6-8,12-13,17-24,28,36-38,40-41,43H,9-11,14-16,25-27,29H2,1-5H3/b46-39-/t36-,37-,38-,40-,41-,43-,60?/m1/s1.

What are the key properties of 1-[(2R,3R,4R,5R)-4-[[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one?

1-[(2R,3R,4R,5R)-4-[[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one has a molecular weight of 874.99 g/mol, XLogP of 7.83, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-4-[[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one is sourced from PubChem (CID 166105453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).