tert-butyl N-[2-[2-[(1R)-1-[ethoxy(hydroxy)phosphoryl]oxyethyl]pyrimidin-5-yl]oxy-6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-dichlorophosphoryloxyethane

C70H92Cl2F2N16O17P2 — CID 157359997

About tert-butyl N-[2-[2-[(1R)-1-[ethoxy(hydroxy)phosphoryl]oxyethyl]pyrimidin-5-yl]oxy-6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-dichlorophosphoryloxyethane

tert-butyl N-[2-[2-[(1R)-1-[ethoxy(hydroxy)phosphoryl]oxyethyl]pyrimidin-5-yl]oxy-6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-dichlorophosphoryloxyethane (PubChem CID 157359997) has the molecular formula C70H92Cl2F2N16O17P2 and a molecular weight of 1600.45 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(1R)-1-[ethoxy(hydroxy)phosphoryl]oxyethyl]pyrimidin-5-yl]oxy-6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-dichlorophosphoryloxyethane.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[(1R)-1-[ethoxy(hydroxy)phosphoryl]oxyethyl]pyrimidin-5-yl]oxy-6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-dichlorophosphoryloxyethane
• PubChem CID: 157359997
• Molecular Formula: C70H92Cl2F2N16O17P2
• Molecular Weight: 1600.45 g/mol
• Exact Mass: 1598.56
• IUPAC Name: tert-butyl N-[2-[2-[(1R)-1-[ethoxy(hydroxy)phosphoryl]oxyethyl]pyrimidin-5-yl]oxy-6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-dichlorophosphoryloxyethane
• SMILES: CCOP(=O)(Cl)Cl.CCOP(=O)(O)O[C@H](C)c1ncc(Oc2nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.C[C@@H](O)c1ncc(Oc2nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1
• InChI: InChI=1S/C35H46FN8O9P.C33H41FN8O6.C2H5Cl2O2P/c1-10-49-54(47,48)53-18(2)28-37-15-22(16-38-28)50-31-41-29-26(23-12-20(36)13-25(27(23)40-29)43(9)33(46)52-35(6,7)8)30(42-31)44-17-19-11-21(44)14-24(19)39-32(45)51-34(3,4)5;1-16(43)26-35-13-20(14-36-26)46-29-39-27-24(21-10-18(34)11-23(25(21)38-27)41(8)31(45)48-33(5,6)7)28(40-29)42-15-17-9-19(42)12-22(17)37-30(44)47-32(2,3)4;1-2-6-7(3,4)5/h12-13,15-16,18-19,21,24H,10-11,14,17H2,1-9H3,(H,39,45)(H,47,48)(H,40,41,42);10-11,13-14,16-17,19,22,43H,9,12,15H2,1-8H3,(H,37,44)(H,38,39,40);2H2,1H3/t18-,19-,21-,24-;16-,17-,19-,22-;/m11./s1
• InChIKey: BINIKNHNZMPDOX-MLHOUCGVSA-N
• XLogP: 15.27
• TPSA: 397.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1600.45
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(1R)-1-[ethoxy(hydroxy)phosphoryl]oxyethyl]pyrimidin-5-yl]oxy-6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-dichlorophosphoryloxyethane?

The IUPAC name of tert-butyl N-[2-[2-[(1R)-1-[ethoxy(hydroxy)phosphoryl]oxyethyl]pyrimidin-5-yl]oxy-6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-dichlorophosphoryloxyethane (CID 157359997) is tert-butyl N-[2-[2-[(1R)-1-[ethoxy(hydroxy)phosphoryl]oxyethyl]pyrimidin-5-yl]oxy-6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-dichlorophosphoryloxyethane.

What is the SMILES notation for tert-butyl N-[2-[2-[(1R)-1-[ethoxy(hydroxy)phosphoryl]oxyethyl]pyrimidin-5-yl]oxy-6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-dichlorophosphoryloxyethane?

The canonical SMILES for tert-butyl N-[2-[2-[(1R)-1-[ethoxy(hydroxy)phosphoryl]oxyethyl]pyrimidin-5-yl]oxy-6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-dichlorophosphoryloxyethane is CCOP(=O)(Cl)Cl.CCOP(=O)(O)O[C@H](C)c1ncc(Oc2nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.C[C@@H](O)c1ncc(Oc2nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.

What is the InChIKey of tert-butyl N-[2-[2-[(1R)-1-[ethoxy(hydroxy)phosphoryl]oxyethyl]pyrimidin-5-yl]oxy-6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-dichlorophosphoryloxyethane?

The InChIKey is BINIKNHNZMPDOX-MLHOUCGVSA-N. The full InChI is InChI=1S/C35H46FN8O9P.C33H41FN8O6.C2H5Cl2O2P/c1-10-49-54(47,48)53-18(2)28-37-15-22(16-38-28)50-31-41-29-26(23-12-20(36)13-25(27(23)40-29)43(9)33(46)52-35(6,7)8)30(42-31)44-17-19-11-21(44)14-24(19)39-32(45)51-34(3,4)5;1-16(43)26-35-13-20(14-36-26)46-29-39-27-24(21-10-18(34)11-23(25(21)38-27)41(8)31(45)48-33(5,6)7)28(40-29)42-15-17-9-19(42)12-22(17)37-30(44)47-32(2,3)4;1-2-6-7(3,4)5/h12-13,15-16,18-19,21,24H,10-11,14,17H2,1-9H3,(H,39,45)(H,47,48)(H,40,41,42);10-11,13-14,16-17,19,22,43H,9,12,15H2,1-8H3,(H,37,44)(H,38,39,40);2H2,1H3/t18-,19-,21-,24-;16-,17-,19-,22-;/m11./s1.

What are the key properties of tert-butyl N-[2-[2-[(1R)-1-[ethoxy(hydroxy)phosphoryl]oxyethyl]pyrimidin-5-yl]oxy-6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-dichlorophosphoryloxyethane?

tert-butyl N-[2-[2-[(1R)-1-[ethoxy(hydroxy)phosphoryl]oxyethyl]pyrimidin-5-yl]oxy-6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-dichlorophosphoryloxyethane has a molecular weight of 1600.45 g/mol, XLogP of 15.27, 18 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[(1R)-1-[ethoxy(hydroxy)phosphoryl]oxyethyl]pyrimidin-5-yl]oxy-6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2-[2-[(1R)-1-hydroxyethyl]pyrimidin-5-yl]oxy-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;1-dichlorophosphoryloxyethane is sourced from PubChem (CID 157359997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).