N-[1-[(2R,4S,5R)-4-[[(3aR,7aR)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide

C42H51N4O8P — CID 137369286

About N-[1-[(2R,4S,5R)-4-[[(3aR,7aR)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide

N-[1-[(2R,4S,5R)-4-[[(3aR,7aR)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide (PubChem CID 137369286) has the molecular formula C42H51N4O8P and a molecular weight of 770.86 g/mol. Its IUPAC name is N-[1-[(2R,4S,5R)-4-[[(3aR,7aR)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[1-[(2R,4S,5R)-4-[[(3aR,7aR)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
• PubChem CID: 137369286
• Molecular Formula: C42H51N4O8P
• Molecular Weight: 770.86 g/mol
• Exact Mass: 770.34
• IUPAC Name: N-[1-[(2R,4S,5R)-4-[[(3aR,7aR)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)C(C)C)nc3=O)C[C@@H]2OP2O[C@]3(C)CCCC[C@H]3N2C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H51N4O8P/c1-28(2)39(47)43-37-23-25-46(40(48)44-37)38-26-34(53-55-45(4)36-14-10-11-24-41(36,3)54-55)35(52-38)27-51-42(29-12-8-7-9-13-29,30-15-19-32(49-5)20-16-30)31-17-21-33(50-6)22-18-31/h7-9,12-13,15-23,25,28,34-36,38H,10-11,14,24,26-27H2,1-6H3,(H,43,44,47,48)/t34-,35+,36+,38+,41+,55?/m0/s1
• InChIKey: SOGCVDXGHXVJKL-JKGRKUBMSA-N
• XLogP: 7.43
• TPSA: 122.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.86
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4S,5R)-4-[[(3aR,7aR)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?

The IUPAC name of N-[1-[(2R,4S,5R)-4-[[(3aR,7aR)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide (CID 137369286) is N-[1-[(2R,4S,5R)-4-[[(3aR,7aR)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide.

What is the SMILES notation for N-[1-[(2R,4S,5R)-4-[[(3aR,7aR)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?

The canonical SMILES for N-[1-[(2R,4S,5R)-4-[[(3aR,7aR)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)C(C)C)nc3=O)C[C@@H]2OP2O[C@]3(C)CCCC[C@H]3N2C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[1-[(2R,4S,5R)-4-[[(3aR,7aR)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?

The InChIKey is SOGCVDXGHXVJKL-JKGRKUBMSA-N. The full InChI is InChI=1S/C42H51N4O8P/c1-28(2)39(47)43-37-23-25-46(40(48)44-37)38-26-34(53-55-45(4)36-14-10-11-24-41(36,3)54-55)35(52-38)27-51-42(29-12-8-7-9-13-29,30-15-19-32(49-5)20-16-30)31-17-21-33(50-6)22-18-31/h7-9,12-13,15-23,25,28,34-36,38H,10-11,14,24,26-27H2,1-6H3,(H,43,44,47,48)/t34-,35+,36+,38+,41+,55?/m0/s1.

What are the key properties of N-[1-[(2R,4S,5R)-4-[[(3aR,7aR)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?

N-[1-[(2R,4S,5R)-4-[[(3aR,7aR)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide has a molecular weight of 770.86 g/mol, XLogP of 7.43, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,4S,5R)-4-[[(3aR,7aR)-3,7a-dimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 137369286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).