[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;cyclohexane;tetrachloromethane

C46H59Cl4N3O10PS+ — CID 123996887

About [(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;cyclohexane;tetrachloromethane

[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;cyclohexane;tetrachloromethane (PubChem CID 123996887) has the molecular formula C46H59Cl4N3O10PS+ and a molecular weight of 1018.84 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;cyclohexane;tetrachloromethane.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;cyclohexane;tetrachloromethane
• PubChem CID: 123996887
• Molecular Formula: C46H59Cl4N3O10PS+
• Molecular Weight: 1018.84 g/mol
• Exact Mass: 1016.24
• IUPAC Name: [(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;cyclohexane;tetrachloromethane
• SMILES: C1CCCCC1.CCC(C)(C)C(=O)SCCO[P+](=O)OC[C@H]1O[C@@H](n2ccc(NC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)nc2=O)[C@@](C)(O)C1O.ClC(Cl)(Cl)Cl
• InChI: InChI=1S/C39H46N3O10PS.C6H12.CCl4/c1-7-37(2,3)35(44)54-24-23-50-53(47)51-25-31-33(43)38(4,46)34(52-31)42-22-21-32(40-36(42)45)41-39(26-11-9-8-10-12-26,27-13-17-29(48-5)18-14-27)28-15-19-30(49-6)20-16-28;1-2-4-6-5-3-1;2-1(3,4)5/h8-22,31,33-34,43,46H,7,23-25H2,1-6H3;1-6H2;/p+1/t31-,33?,34-,38+;;/m1../s1
• InChIKey: ZCLNTNGLUKIBIM-RIIZLJJDSA-O
• XLogP: 10.95
• TPSA: 167.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.84
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;cyclohexane;tetrachloromethane?

The IUPAC name of [(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;cyclohexane;tetrachloromethane (CID 123996887) is [(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;cyclohexane;tetrachloromethane.

What is the SMILES notation for [(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;cyclohexane;tetrachloromethane?

The canonical SMILES for [(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;cyclohexane;tetrachloromethane is C1CCCCC1.CCC(C)(C)C(=O)SCCO[P+](=O)OC[C@H]1O[C@@H](n2ccc(NC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)nc2=O)[C@@](C)(O)C1O.ClC(Cl)(Cl)Cl.

What is the InChIKey of [(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;cyclohexane;tetrachloromethane?

The InChIKey is ZCLNTNGLUKIBIM-RIIZLJJDSA-O. The full InChI is InChI=1S/C39H46N3O10PS.C6H12.CCl4/c1-7-37(2,3)35(44)54-24-23-50-53(47)51-25-31-33(43)38(4,46)34(52-31)42-22-21-32(40-36(42)45)41-39(26-11-9-8-10-12-26,27-13-17-29(48-5)18-14-27)28-15-19-30(49-6)20-16-28;1-2-4-6-5-3-1;2-1(3,4)5/h8-22,31,33-34,43,46H,7,23-25H2,1-6H3;1-6H2;/p+1/t31-,33?,34-,38+;;/m1../s1.

What are the key properties of [(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;cyclohexane;tetrachloromethane?

[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;cyclohexane;tetrachloromethane has a molecular weight of 1018.84 g/mol, XLogP of 10.95, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;cyclohexane;tetrachloromethane is sourced from PubChem (CID 123996887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).