1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione;[di(propan-2-yl)amino]phosphonous acid;(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithiane

C47H68N3O12PS2 — CID 144640880

About 1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione;[di(propan-2-yl)amino]phosphonous acid;(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithiane

1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione;[di(propan-2-yl)amino]phosphonous acid;(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithiane (PubChem CID 144640880) has the molecular formula C47H68N3O12PS2 and a molecular weight of 962.18 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione;[di(propan-2-yl)amino]phosphonous acid;(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithiane.

Molecular Properties

• Compound Name: 1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione;[di(propan-2-yl)amino]phosphonous acid;(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithiane
• PubChem CID: 144640880
• Molecular Formula: C47H68N3O12PS2
• Molecular Weight: 962.18 g/mol
• Exact Mass: 961.40
• IUPAC Name: 1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione;[di(propan-2-yl)amino]phosphonous acid;(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithiane
• SMILES: CC(C)N(C(C)C)P(O)O.COCCOCCOCCO[C@H]1CCSSC1.COc1ccc(C(OC[C@@H]2CC[C@H](n3ccc(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C30H30N2O6.C11H22O4S2.C6H16NO2P/c1-35-24-12-8-22(9-13-24)30(21-6-4-3-5-7-21,23-10-14-25(36-2)15-11-23)37-20-26-16-17-28(38-26)32-19-18-27(33)31-29(32)34;1-12-3-4-13-5-6-14-7-8-15-11-2-9-16-17-10-11;1-5(2)7(6(3)4)10(8)9/h3-15,18-19,26,28H,16-17,20H2,1-2H3,(H,31,33,34);11H,2-10H2,1H3;5-6,8-9H,1-4H3/t26-,28+;11-;/m00./s1
• InChIKey: JQOKTMWFLJURQN-DFFWMJHISA-N
• XLogP: 7.39
• TPSA: 172.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.18
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione;[di(propan-2-yl)amino]phosphonous acid;(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithiane?

The IUPAC name of 1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione;[di(propan-2-yl)amino]phosphonous acid;(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithiane (CID 144640880) is 1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione;[di(propan-2-yl)amino]phosphonous acid;(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithiane.

What is the SMILES notation for 1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione;[di(propan-2-yl)amino]phosphonous acid;(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithiane?

The canonical SMILES for 1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione;[di(propan-2-yl)amino]phosphonous acid;(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithiane is CC(C)N(C(C)C)P(O)O.COCCOCCOCCO[C@H]1CCSSC1.COc1ccc(C(OC[C@@H]2CC[C@H](n3ccc(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione;[di(propan-2-yl)amino]phosphonous acid;(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithiane?

The InChIKey is JQOKTMWFLJURQN-DFFWMJHISA-N. The full InChI is InChI=1S/C30H30N2O6.C11H22O4S2.C6H16NO2P/c1-35-24-12-8-22(9-13-24)30(21-6-4-3-5-7-21,23-10-14-25(36-2)15-11-23)37-20-26-16-17-28(38-26)32-19-18-27(33)31-29(32)34;1-12-3-4-13-5-6-14-7-8-15-11-2-9-16-17-10-11;1-5(2)7(6(3)4)10(8)9/h3-15,18-19,26,28H,16-17,20H2,1-2H3,(H,31,33,34);11H,2-10H2,1H3;5-6,8-9H,1-4H3/t26-,28+;11-;/m00./s1.

What are the key properties of 1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione;[di(propan-2-yl)amino]phosphonous acid;(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithiane?

1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione;[di(propan-2-yl)amino]phosphonous acid;(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithiane has a molecular weight of 962.18 g/mol, XLogP of 7.39, 22 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione;[di(propan-2-yl)amino]phosphonous acid;(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithiane is sourced from PubChem (CID 144640880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).