tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C30H40Cl2N6O7 — CID 166874037

About tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 166874037) has the molecular formula C30H40Cl2N6O7 and a molecular weight of 667.59 g/mol. Its IUPAC name is tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 166874037
• Molecular Formula: C30H40Cl2N6O7
• Molecular Weight: 667.59 g/mol
• Exact Mass: 666.23
• IUPAC Name: tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCOc1ccc(Cl)c(Cl)c1Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21
• InChI: InChI=1S/C30H40Cl2N6O7/c1-28(2,3)43-25(39)33-13-10-14-42-20-12-11-19(31)21(32)18(20)15-37-17-36-22-23(37)34-16-35-24(22)38(26(40)44-29(4,5)6)27(41)45-30(7,8)9/h11-12,16-17H,10,13-15H2,1-9H3,(H,33,39)
• InChIKey: ZKWIZGDDSCTNLC-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 147.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.59
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 166874037) is tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)NCCCOc1ccc(Cl)c(Cl)c1Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21.

What is the InChIKey of tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is ZKWIZGDDSCTNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40Cl2N6O7/c1-28(2,3)43-25(39)33-13-10-14-42-20-12-11-19(31)21(32)18(20)15-37-17-36-22-23(37)34-16-35-24(22)38(26(40)44-29(4,5)6)27(41)45-30(7,8)9/h11-12,16-17H,10,13-15H2,1-9H3,(H,33,39).

What are the key properties of tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 667.59 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 166874037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).