[(4R,6R,6aS)-4-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;N-methyloctan-1-amine;tetrachloromethane

C52H72Cl4N4O10PS+ — CID 91564927

About [(4R,6R,6aS)-4-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;N-methyloctan-1-amine;tetrachloromethane

[(4R,6R,6aS)-4-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;N-methyloctan-1-amine;tetrachloromethane (PubChem CID 91564927) has the molecular formula C52H72Cl4N4O10PS+ and a molecular weight of 1118.02 g/mol. Its IUPAC name is [(4R,6R,6aS)-4-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;N-methyloctan-1-amine;tetrachloromethane.

Molecular Properties

• Compound Name: [(4R,6R,6aS)-4-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;N-methyloctan-1-amine;tetrachloromethane
• PubChem CID: 91564927
• Molecular Formula: C52H72Cl4N4O10PS+
• Molecular Weight: 1118.02 g/mol
• Exact Mass: 1115.35
• IUPAC Name: [(4R,6R,6aS)-4-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;N-methyloctan-1-amine;tetrachloromethane
• SMILES: 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)C2(C)OC(C)(C)O[C@@H]12.CCCCCCCCNC.ClC(Cl)(Cl)Cl
• InChI: InChI=1S/C42H50N3O10PS.C9H21N.CCl4/c1-9-39(2,3)37(46)57-26-25-51-56(48)52-27-33-35-41(6,55-40(4,5)54-35)36(53-33)45-24-23-34(43-38(45)47)44-42(28-13-11-10-12-14-28,29-15-19-31(49-7)20-16-29)30-17-21-32(50-8)22-18-30;1-3-4-5-6-7-8-9-10-2;2-1(3,4)5/h10-24,33,35-36H,9,25-27H2,1-8H3;10H,3-9H2,1-2H3;/p+1/t33-,35+,36-,41?;;/m1../s1
• InChIKey: HSDPSMHOAHZYCZ-XHEZALFCSA-O
• XLogP: 12.98
• TPSA: 157.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.02
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	2
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 [(4R,6R,6aS)-4-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;N-methyloctan-1-amine;tetrachloromethane?

The IUPAC name of [(4R,6R,6aS)-4-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;N-methyloctan-1-amine;tetrachloromethane (CID 91564927) is [(4R,6R,6aS)-4-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;N-methyloctan-1-amine;tetrachloromethane.

What is the SMILES notation for [(4R,6R,6aS)-4-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;N-methyloctan-1-amine;tetrachloromethane?

The canonical SMILES for [(4R,6R,6aS)-4-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;N-methyloctan-1-amine;tetrachloromethane is 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)C2(C)OC(C)(C)O[C@@H]12.CCCCCCCCNC.ClC(Cl)(Cl)Cl.

What is the InChIKey of [(4R,6R,6aS)-4-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;N-methyloctan-1-amine;tetrachloromethane?

The InChIKey is HSDPSMHOAHZYCZ-XHEZALFCSA-O. The full InChI is InChI=1S/C42H50N3O10PS.C9H21N.CCl4/c1-9-39(2,3)37(46)57-26-25-51-56(48)52-27-33-35-41(6,55-40(4,5)54-35)36(53-33)45-24-23-34(43-38(45)47)44-42(28-13-11-10-12-14-28,29-15-19-31(49-7)20-16-29)30-17-21-32(50-8)22-18-30;1-3-4-5-6-7-8-9-10-2;2-1(3,4)5/h10-24,33,35-36H,9,25-27H2,1-8H3;10H,3-9H2,1-2H3;/p+1/t33-,35+,36-,41?;;/m1../s1.

What are the key properties of [(4R,6R,6aS)-4-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;N-methyloctan-1-amine;tetrachloromethane?

[(4R,6R,6aS)-4-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;N-methyloctan-1-amine;tetrachloromethane has a molecular weight of 1118.02 g/mol, XLogP of 12.98, 24 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6R,6aS)-4-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;N-methyloctan-1-amine;tetrachloromethane is sourced from PubChem (CID 91564927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).