[(2R,3S,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;pyrrolidine;tetrachloromethane

C44H56Cl4N4O10PS+ — CID 91455785

About [(2R,3S,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;pyrrolidine;tetrachloromethane

[(2R,3S,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;pyrrolidine;tetrachloromethane (PubChem CID 91455785) has the molecular formula C44H56Cl4N4O10PS+ and a molecular weight of 1005.80 g/mol. Its IUPAC name is [(2R,3S,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;pyrrolidine;tetrachloromethane.

Molecular Properties

• Compound Name: [(2R,3S,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;pyrrolidine;tetrachloromethane
• PubChem CID: 91455785
• Molecular Formula: C44H56Cl4N4O10PS+
• Molecular Weight: 1005.80 g/mol
• Exact Mass: 1003.22
• IUPAC Name: [(2R,3S,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;pyrrolidine;tetrachloromethane
• SMILES: C1CCNC1.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)[C@H]1O.ClC(Cl)(Cl)Cl
• InChI: InChI=1S/C39H46N3O10PS.C4H9N.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;1-2-4-5-3-1;2-1(3,4)5/h8-22,31,33-34,43,46H,7,23-25H2,1-6H3;5H,1-4H2;/p+1/t31-,33+,34-,38?;;/m1../s1
• InChIKey: FIEOHGKQQSZHIY-UKLPZZEXSA-O
• XLogP: 8.98
• TPSA: 179.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.80
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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,3S,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;pyrrolidine;tetrachloromethane?

The IUPAC name of [(2R,3S,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;pyrrolidine;tetrachloromethane (CID 91455785) is [(2R,3S,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;pyrrolidine;tetrachloromethane.

What is the SMILES notation for [(2R,3S,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;pyrrolidine;tetrachloromethane?

The canonical SMILES for [(2R,3S,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;pyrrolidine;tetrachloromethane is C1CCNC1.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)[C@H]1O.ClC(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3S,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;pyrrolidine;tetrachloromethane?

The InChIKey is FIEOHGKQQSZHIY-UKLPZZEXSA-O. The full InChI is InChI=1S/C39H46N3O10PS.C4H9N.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;1-2-4-5-3-1;2-1(3,4)5/h8-22,31,33-34,43,46H,7,23-25H2,1-6H3;5H,1-4H2;/p+1/t31-,33+,34-,38?;;/m1../s1.

What are the key properties of [(2R,3S,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;pyrrolidine;tetrachloromethane?

[(2R,3S,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;pyrrolidine;tetrachloromethane has a molecular weight of 1005.80 g/mol, XLogP of 8.98, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,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;pyrrolidine;tetrachloromethane is sourced from PubChem (CID 91455785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).