(9Z)-9-[[(5R)-5-ethenyloxan-3-yl]methylidene]-7-methyl-6-[(3S,4S,7S)-4-methyl-7-(methylamino)oct-1-en-3-yl]oxy-2-[(4S)-2,2',3-triaminospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-1'-carbonyl]purin-9-ium-8-one

C38H53N8O4S+ — CID 172612519

About (9Z)-9-[[(5R)-5-ethenyloxan-3-yl]methylidene]-7-methyl-6-[(3S,4S,7S)-4-methyl-7-(methylamino)oct-1-en-3-yl]oxy-2-[(4S)-2,2',3-triaminospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-1'-carbonyl]purin-9-ium-8-one

(9Z)-9-[[(5R)-5-ethenyloxan-3-yl]methylidene]-7-methyl-6-[(3S,4S,7S)-4-methyl-7-(methylamino)oct-1-en-3-yl]oxy-2-[(4S)-2,2',3-triaminospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-1'-carbonyl]purin-9-ium-8-one (PubChem CID 172612519) has the molecular formula C38H53N8O4S+ and a molecular weight of 717.96 g/mol. Its IUPAC name is (9Z)-9-[[(5R)-5-ethenyloxan-3-yl]methylidene]-7-methyl-6-[(3S,4S,7S)-4-methyl-7-(methylamino)oct-1-en-3-yl]oxy-2-[(4S)-2,2',3-triaminospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-1'-carbonyl]purin-9-ium-8-one.

Molecular Properties

• Compound Name: (9Z)-9-[[(5R)-5-ethenyloxan-3-yl]methylidene]-7-methyl-6-[(3S,4S,7S)-4-methyl-7-(methylamino)oct-1-en-3-yl]oxy-2-[(4S)-2,2',3-triaminospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-1'-carbonyl]purin-9-ium-8-one
• PubChem CID: 172612519
• Molecular Formula: C38H53N8O4S+
• Molecular Weight: 717.96 g/mol
• Exact Mass: 717.39
• IUPAC Name: (9Z)-9-[[(5R)-5-ethenyloxan-3-yl]methylidene]-7-methyl-6-[(3S,4S,7S)-4-methyl-7-(methylamino)oct-1-en-3-yl]oxy-2-[(4S)-2,2',3-triaminospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-1'-carbonyl]purin-9-ium-8-one
• SMILES: C=C[C@@H]1COCC(/C=[N+]2\C(=O)N(C)c3c(O[C@@H](C=C)[C@@H](C)CC[C@H](C)NC)nc(C(=O)C4=C(N)[C@@]5(CCC4)CCCc4sc(N)c(N)c45)nc32)C1
• InChI: InChI=1S/C38H52N8O4S/c1-7-23-17-24(20-49-19-23)18-46-35-30(45(6)37(46)48)36(50-26(8-2)21(3)13-14-22(4)42-5)44-34(43-35)31(47)25-11-9-15-38(32(25)40)16-10-12-27-28(38)29(39)33(41)51-27/h7-8,18,21-24,26,42H,1-2,9-17,19-20H2,3-6H3,(H5-,39,40,41,43,44,47)/p+1/b46-18-/t21-,22-,23-,24?,26-,38-/m0/s1
• InChIKey: LTRXNYOLOKXZLG-UHOOCOBTSA-O
• XLogP: 5.64
• TPSA: 174.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.96
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9Z)-9-[[(5R)-5-ethenyloxan-3-yl]methylidene]-7-methyl-6-[(3S,4S,7S)-4-methyl-7-(methylamino)oct-1-en-3-yl]oxy-2-[(4S)-2,2',3-triaminospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-1'-carbonyl]purin-9-ium-8-one?

The IUPAC name of (9Z)-9-[[(5R)-5-ethenyloxan-3-yl]methylidene]-7-methyl-6-[(3S,4S,7S)-4-methyl-7-(methylamino)oct-1-en-3-yl]oxy-2-[(4S)-2,2',3-triaminospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-1'-carbonyl]purin-9-ium-8-one (CID 172612519) is (9Z)-9-[[(5R)-5-ethenyloxan-3-yl]methylidene]-7-methyl-6-[(3S,4S,7S)-4-methyl-7-(methylamino)oct-1-en-3-yl]oxy-2-[(4S)-2,2',3-triaminospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-1'-carbonyl]purin-9-ium-8-one.

What is the SMILES notation for (9Z)-9-[[(5R)-5-ethenyloxan-3-yl]methylidene]-7-methyl-6-[(3S,4S,7S)-4-methyl-7-(methylamino)oct-1-en-3-yl]oxy-2-[(4S)-2,2',3-triaminospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-1'-carbonyl]purin-9-ium-8-one?

The canonical SMILES for (9Z)-9-[[(5R)-5-ethenyloxan-3-yl]methylidene]-7-methyl-6-[(3S,4S,7S)-4-methyl-7-(methylamino)oct-1-en-3-yl]oxy-2-[(4S)-2,2',3-triaminospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-1'-carbonyl]purin-9-ium-8-one is C=C[C@@H]1COCC(/C=[N+]2\C(=O)N(C)c3c(O[C@@H](C=C)[C@@H](C)CC[C@H](C)NC)nc(C(=O)C4=C(N)[C@@]5(CCC4)CCCc4sc(N)c(N)c45)nc32)C1.

What is the InChIKey of (9Z)-9-[[(5R)-5-ethenyloxan-3-yl]methylidene]-7-methyl-6-[(3S,4S,7S)-4-methyl-7-(methylamino)oct-1-en-3-yl]oxy-2-[(4S)-2,2',3-triaminospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-1'-carbonyl]purin-9-ium-8-one?

The InChIKey is LTRXNYOLOKXZLG-UHOOCOBTSA-O. The full InChI is InChI=1S/C38H52N8O4S/c1-7-23-17-24(20-49-19-23)18-46-35-30(45(6)37(46)48)36(50-26(8-2)21(3)13-14-22(4)42-5)44-34(43-35)31(47)25-11-9-15-38(32(25)40)16-10-12-27-28(38)29(39)33(41)51-27/h7-8,18,21-24,26,42H,1-2,9-17,19-20H2,3-6H3,(H5-,39,40,41,43,44,47)/p+1/b46-18-/t21-,22-,23-,24?,26-,38-/m0/s1.

What are the key properties of (9Z)-9-[[(5R)-5-ethenyloxan-3-yl]methylidene]-7-methyl-6-[(3S,4S,7S)-4-methyl-7-(methylamino)oct-1-en-3-yl]oxy-2-[(4S)-2,2',3-triaminospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-1'-carbonyl]purin-9-ium-8-one?

(9Z)-9-[[(5R)-5-ethenyloxan-3-yl]methylidene]-7-methyl-6-[(3S,4S,7S)-4-methyl-7-(methylamino)oct-1-en-3-yl]oxy-2-[(4S)-2,2',3-triaminospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-1'-carbonyl]purin-9-ium-8-one has a molecular weight of 717.96 g/mol, XLogP of 5.64, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z)-9-[[(5R)-5-ethenyloxan-3-yl]methylidene]-7-methyl-6-[(3S,4S,7S)-4-methyl-7-(methylamino)oct-1-en-3-yl]oxy-2-[(4S)-2,2',3-triaminospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-1'-carbonyl]purin-9-ium-8-one is sourced from PubChem (CID 172612519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).