1-[(2R,4S,5R)-4-[[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]methoxy]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C36H42N2O7S2 — CID 102153954

About 1-[(2R,4S,5R)-4-[[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]methoxy]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-[[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]methoxy]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 102153954) has the molecular formula C36H42N2O7S2 and a molecular weight of 678.87 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]methoxy]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-[[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]methoxy]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 102153954
• Molecular Formula: C36H42N2O7S2
• Molecular Weight: 678.87 g/mol
• Exact Mass: 678.24
• IUPAC Name: 1-[(2R,4S,5R)-4-[[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]methoxy]-5-[[(4-methoxyphenyl)-diphenylmethoxy]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]2OCSSC(C)(C)CCO)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C36H42N2O7S2/c1-25-22-38(34(41)37-33(25)40)32-21-30(43-24-46-47-35(2,3)19-20-39)31(45-32)23-44-36(26-11-7-5-8-12-26,27-13-9-6-10-14-27)28-15-17-29(42-4)18-16-28/h5-18,22,30-32,39H,19-21,23-24H2,1-4H3,(H,37,40,41)/t30-,31+,32+/m0/s1
• InChIKey: FFVYOFVCAVVBLS-DCMFLLSESA-N
• XLogP: 6.03
• TPSA: 112.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.87
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]methoxy]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-4-[[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]methoxy]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 102153954) is 1-[(2R,4S,5R)-4-[[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]methoxy]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-4-[[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]methoxy]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-4-[[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]methoxy]-5-[[(4-methoxyphenyl)-diphenylmethoxy]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]2OCSSC(C)(C)CCO)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-[(2R,4S,5R)-4-[[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]methoxy]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is FFVYOFVCAVVBLS-DCMFLLSESA-N. The full InChI is InChI=1S/C36H42N2O7S2/c1-25-22-38(34(41)37-33(25)40)32-21-30(43-24-46-47-35(2,3)19-20-39)31(45-32)23-44-36(26-11-7-5-8-12-26,27-13-9-6-10-14-27)28-15-17-29(42-4)18-16-28/h5-18,22,30-32,39H,19-21,23-24H2,1-4H3,(H,37,40,41)/t30-,31+,32+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-4-[[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]methoxy]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-4-[[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]methoxy]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 678.87 g/mol, XLogP of 6.03, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-[[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]methoxy]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 102153954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).