[6-[2-[2-[3-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(deuteriomethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6-[2-[2-[3-(deuteriomethyl)-5-(hydroxymethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;bis(tritiooxymethane)

C97H115N4O25P — CID 161201336

About [6-[2-[2-[3-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(deuteriomethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6-[2-[2-[3-(deuteriomethyl)-5-(hydroxymethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;bis(tritiooxymethane)

[6-[2-[2-[3-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(deuteriomethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6-[2-[2-[3-(deuteriomethyl)-5-(hydroxymethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;bis(tritiooxymethane) (PubChem CID 161201336) has the molecular formula C97H115N4O25P and a molecular weight of 1773.99 g/mol. Its IUPAC name is [6-[2-[2-[3-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(deuteriomethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6-[2-[2-[3-(deuteriomethyl)-5-(hydroxymethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;bis(tritiooxymethane).

Molecular Properties

• Compound Name: [6-[2-[2-[3-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(deuteriomethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6-[2-[2-[3-(deuteriomethyl)-5-(hydroxymethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;bis(tritiooxymethane)
• PubChem CID: 161201336
• Molecular Formula: C97H115N4O25P
• Molecular Weight: 1773.99 g/mol
• Exact Mass: 1772.79
• IUPAC Name: [6-[2-[2-[3-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(deuteriomethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6-[2-[2-[3-(deuteriomethyl)-5-(hydroxymethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;bis(tritiooxymethane)
• SMILES: [2H]Cc1cc(CO)cc(OCCOCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(OC(=O)C(C)(C)C)cc3Oc3cc(OC(=O)C(C)(C)C)ccc32)c1.[2H]Cc1cc(COP(OCCC#N)N(C(C)C)C(C)C)cc(OCCOCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(OC(=O)C(C)(C)C)cc3Oc3cc(OC(=O)C(C)(C)C)ccc32)c1.[3H]OC.[3H]OC
• InChI: InChI=1S/C52H62N3O12P.C43H45NO11.2CH4O/c1-32(2)55(33(3)4)68(62-21-12-19-53)63-31-35-25-34(5)26-39(27-35)61-24-23-60-22-20-54-46(56)36-13-16-40-43(28-36)52(67-47(40)57)41-17-14-37(64-48(58)50(6,7)8)29-44(41)66-45-30-38(15-18-42(45)52)65-49(59)51(9,10)11;1-25-18-26(24-45)20-30(19-25)51-17-16-50-15-14-44-37(46)27-8-11-31-34(21-27)43(55-38(31)47)32-12-9-28(52-39(48)41(2,3)4)22-35(32)54-36-23-29(10-13-33(36)43)53-40(49)42(5,6)7;2*1-2/h13-18,25-30,32-33H,12,20-24,31H2,1-11H3,(H,54,56);8-13,18-23,45H,14-17,24H2,1-7H3,(H,44,46);2*2H,1H3/i5D;1D;2*2T
• InChIKey: UVABHDBJUDXIMB-QNULAGFSSA-N
• XLogP: 16.08
• TPSA: 377.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1773.99
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[2-[2-[3-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(deuteriomethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6-[2-[2-[3-(deuteriomethyl)-5-(hydroxymethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;bis(tritiooxymethane)?

The IUPAC name of [6-[2-[2-[3-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(deuteriomethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6-[2-[2-[3-(deuteriomethyl)-5-(hydroxymethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;bis(tritiooxymethane) (CID 161201336) is [6-[2-[2-[3-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(deuteriomethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6-[2-[2-[3-(deuteriomethyl)-5-(hydroxymethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;bis(tritiooxymethane).

What is the SMILES notation for [6-[2-[2-[3-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(deuteriomethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6-[2-[2-[3-(deuteriomethyl)-5-(hydroxymethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;bis(tritiooxymethane)?

The canonical SMILES for [6-[2-[2-[3-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(deuteriomethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6-[2-[2-[3-(deuteriomethyl)-5-(hydroxymethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;bis(tritiooxymethane) is [2H]Cc1cc(CO)cc(OCCOCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(OC(=O)C(C)(C)C)cc3Oc3cc(OC(=O)C(C)(C)C)ccc32)c1.[2H]Cc1cc(COP(OCCC#N)N(C(C)C)C(C)C)cc(OCCOCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(OC(=O)C(C)(C)C)cc3Oc3cc(OC(=O)C(C)(C)C)ccc32)c1.[3H]OC.[3H]OC.

What is the InChIKey of [6-[2-[2-[3-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(deuteriomethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6-[2-[2-[3-(deuteriomethyl)-5-(hydroxymethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;bis(tritiooxymethane)?

The InChIKey is UVABHDBJUDXIMB-QNULAGFSSA-N. The full InChI is InChI=1S/C52H62N3O12P.C43H45NO11.2CH4O/c1-32(2)55(33(3)4)68(62-21-12-19-53)63-31-35-25-34(5)26-39(27-35)61-24-23-60-22-20-54-46(56)36-13-16-40-43(28-36)52(67-47(40)57)41-17-14-37(64-48(58)50(6,7)8)29-44(41)66-45-30-38(15-18-42(45)52)65-49(59)51(9,10)11;1-25-18-26(24-45)20-30(19-25)51-17-16-50-15-14-44-37(46)27-8-11-31-34(21-27)43(55-38(31)47)32-12-9-28(52-39(48)41(2,3)4)22-35(32)54-36-23-29(10-13-33(36)43)53-40(49)42(5,6)7;2*1-2/h13-18,25-30,32-33H,12,20-24,31H2,1-11H3,(H,54,56);8-13,18-23,45H,14-17,24H2,1-7H3,(H,44,46);2*2H,1H3/i5D;1D;2*2T.

What are the key properties of [6-[2-[2-[3-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(deuteriomethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6-[2-[2-[3-(deuteriomethyl)-5-(hydroxymethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;bis(tritiooxymethane)?

[6-[2-[2-[3-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(deuteriomethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6-[2-[2-[3-(deuteriomethyl)-5-(hydroxymethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;bis(tritiooxymethane) has a molecular weight of 1773.99 g/mol, XLogP of 16.08, 32 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[2-[3-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(deuteriomethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6-[2-[2-[3-(deuteriomethyl)-5-(hydroxymethyl)phenoxy]ethoxy]ethylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;bis(tritiooxymethane) is sourced from PubChem (CID 161201336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).