tert-butyl (Z)-3-[10-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate

C36H38N8O5S2 — CID 138667207

About tert-butyl (Z)-3-[10-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate

tert-butyl (Z)-3-[10-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate (PubChem CID 138667207) has the molecular formula C36H38N8O5S2 and a molecular weight of 726.89 g/mol. Its IUPAC name is tert-butyl (Z)-3-[10-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (Z)-3-[10-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate
• PubChem CID: 138667207
• Molecular Formula: C36H38N8O5S2
• Molecular Weight: 726.89 g/mol
• Exact Mass: 726.24
• IUPAC Name: tert-butyl (Z)-3-[10-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate
• SMILES: CN(CCOC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1cc2c(s1)-c1sc(/C=C(/C#N)C(=O)OC(C)(C)C)cc1C2(C)C
• InChI: InChI=1S/C36H38N8O5S2/c1-35(2,3)49-32(45)22(16-37)13-23-14-24-28(50-23)29-25(36(24,4)5)15-26(51-29)44(6)11-12-47-34(46)39-17-20-7-9-21(10-8-20)18-48-31-27-30(41-19-40-27)42-33(38)43-31/h7-10,13-15,19H,11-12,17-18H2,1-6H3,(H,39,46)(H3,38,40,41,42,43)/b22-13-
• InChIKey: DEZJWAHYENRVGV-XKZIYDEJSA-N
• XLogP: 6.55
• TPSA: 181.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.89
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-[10-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate?

The IUPAC name of tert-butyl (Z)-3-[10-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate (CID 138667207) is tert-butyl (Z)-3-[10-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate.

What is the SMILES notation for tert-butyl (Z)-3-[10-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate?

The canonical SMILES for tert-butyl (Z)-3-[10-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate is CN(CCOC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1cc2c(s1)-c1sc(/C=C(/C#N)C(=O)OC(C)(C)C)cc1C2(C)C.

What is the InChIKey of tert-butyl (Z)-3-[10-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate?

The InChIKey is DEZJWAHYENRVGV-XKZIYDEJSA-N. The full InChI is InChI=1S/C36H38N8O5S2/c1-35(2,3)49-32(45)22(16-37)13-23-14-24-28(50-23)29-25(36(24,4)5)15-26(51-29)44(6)11-12-47-34(46)39-17-20-7-9-21(10-8-20)18-48-31-27-30(41-19-40-27)42-33(38)43-31/h7-10,13-15,19H,11-12,17-18H2,1-6H3,(H,39,46)(H3,38,40,41,42,43)/b22-13-.

What are the key properties of tert-butyl (Z)-3-[10-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate?

tert-butyl (Z)-3-[10-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate has a molecular weight of 726.89 g/mol, XLogP of 6.55, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (Z)-3-[10-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 138667207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).