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

C35H46FN8O9P — CID 90066446

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-[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 (PubChem CID 90066446) has the molecular formula C35H46FN8O9P and a molecular weight of 772.77 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.

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
• PubChem CID: 90066446
• Molecular Formula: C35H46FN8O9P
• Molecular Weight: 772.77 g/mol
• Exact Mass: 772.31
• 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
• SMILES: 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
• InChI: InChI=1S/C35H46FN8O9P/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/h12-13,15-16,18-19,21,24H,10-11,14,17H2,1-9H3,(H,39,45)(H,47,48)(H,40,41,42)/t18-,19-,21-,24-/m1/s1
• InChIKey: BAMLMOXBIHDIFZ-ISQLDUATSA-N
• XLogP: 6.91
• TPSA: 203.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.77
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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?

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 (CID 90066446) 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.

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?

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 is 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.

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?

The InChIKey is BAMLMOXBIHDIFZ-ISQLDUATSA-N. The full InChI is InChI=1S/C35H46FN8O9P/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/h12-13,15-16,18-19,21,24H,10-11,14,17H2,1-9H3,(H,39,45)(H,47,48)(H,40,41,42)/t18-,19-,21-,24-/m1/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-[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 has a molecular weight of 772.77 g/mol, XLogP of 6.91, 10 rotatable bonds, 3 hydrogen bond donors, and 13 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 is sourced from PubChem (CID 90066446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).