1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium

C47H67FN3O7PS2 — CID 10909139

About 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium (PubChem CID 10909139) has the molecular formula C47H67FN3O7PS2 and a molecular weight of 900.17 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium
• PubChem CID: 10909139
• Molecular Formula: C47H67FN3O7PS2
• Molecular Weight: 900.17 g/mol
• Exact Mass: 899.41
• IUPAC Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(F)(=S)[S-])(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C31H32FN2O7PS2.C16H36N/c1-20-18-34(30(36)33-29(20)35)28-17-26(41-42(32,43)44)27(40-28)19-39-31(21-7-5-4-6-8-21,22-9-13-24(37-2)14-10-22)23-11-15-25(38-3)16-12-23;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h4-16,18,26-28H,17,19H2,1-3H3,(H,43,44)(H,33,35,36);5-16H2,1-4H3/q;+1/p-1/t26-,27+,28+;/m0./s1
• InChIKey: UCZMEXPGHJTDPF-PVVUSECVSA-M
• XLogP: 10.29
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.17
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium?

The IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium (CID 10909139) is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium.

What is the SMILES notation for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium?

The canonical SMILES for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(F)(=S)[S-])(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium?

The InChIKey is UCZMEXPGHJTDPF-PVVUSECVSA-M. The full InChI is InChI=1S/C31H32FN2O7PS2.C16H36N/c1-20-18-34(30(36)33-29(20)35)28-17-26(41-42(32,43)44)27(40-28)19-39-31(21-7-5-4-6-8-21,22-9-13-24(37-2)14-10-22)23-11-15-25(38-3)16-12-23;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h4-16,18,26-28H,17,19H2,1-3H3,(H,43,44)(H,33,35,36);5-16H2,1-4H3/q;+1/p-1/t26-,27+,28+;/m0./s1.

What are the key properties of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium?

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium has a molecular weight of 900.17 g/mol, XLogP of 10.29, 23 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium is sourced from PubChem (CID 10909139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).