(7S)-2'-amino-3-[(9Z)-8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-(oxolan-3-ylmethylidene)purin-9-ium-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C33H39N8O3S+ — CID 172612394

About (7S)-2'-amino-3-[(9Z)-8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-(oxolan-3-ylmethylidene)purin-9-ium-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[(9Z)-8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-(oxolan-3-ylmethylidene)purin-9-ium-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 172612394) has the molecular formula C33H39N8O3S+ and a molecular weight of 627.80 g/mol. Its IUPAC name is (7S)-2'-amino-3-[(9Z)-8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-(oxolan-3-ylmethylidene)purin-9-ium-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[(9Z)-8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-(oxolan-3-ylmethylidene)purin-9-ium-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 172612394
• Molecular Formula: C33H39N8O3S+
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.29
• IUPAC Name: (7S)-2'-amino-3-[(9Z)-8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-(oxolan-3-ylmethylidene)purin-9-ium-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CC1=Nc2c(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3onc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc2/[N+]1=C/C1CCOC1
• InChI: InChI=1S/C33H39N8O3S/c1-18(23-8-6-13-40(23)3)43-32-26-31(41(19(2)36-26)16-20-10-14-42-17-20)37-30(38-32)27-21-7-4-11-33(28(21)39-44-27)12-5-9-24-25(33)22(15-34)29(35)45-24/h16,18,20,23H,4-14,17,35H2,1-3H3/q+1/b41-16+/t18-,20?,23-,33-/m0/s1
• InChIKey: LOBIWTVXQRWGAA-LMIHJPGSSA-N
• XLogP: 5.28
• TPSA: 138.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.80
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[(9Z)-8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-(oxolan-3-ylmethylidene)purin-9-ium-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[(9Z)-8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-(oxolan-3-ylmethylidene)purin-9-ium-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 172612394) is (7S)-2'-amino-3-[(9Z)-8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-(oxolan-3-ylmethylidene)purin-9-ium-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-3-[(9Z)-8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-(oxolan-3-ylmethylidene)purin-9-ium-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[(9Z)-8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-(oxolan-3-ylmethylidene)purin-9-ium-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CC1=Nc2c(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3onc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc2/[N+]1=C/C1CCOC1.

What is the InChIKey of (7S)-2'-amino-3-[(9Z)-8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-(oxolan-3-ylmethylidene)purin-9-ium-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is LOBIWTVXQRWGAA-LMIHJPGSSA-N. The full InChI is InChI=1S/C33H39N8O3S/c1-18(23-8-6-13-40(23)3)43-32-26-31(41(19(2)36-26)16-20-10-14-42-17-20)37-30(38-32)27-21-7-4-11-33(28(21)39-44-27)12-5-9-24-25(33)22(15-34)29(35)45-24/h16,18,20,23H,4-14,17,35H2,1-3H3/q+1/b41-16+/t18-,20?,23-,33-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[(9Z)-8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-(oxolan-3-ylmethylidene)purin-9-ium-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[(9Z)-8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-(oxolan-3-ylmethylidene)purin-9-ium-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 627.80 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[(9Z)-8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-(oxolan-3-ylmethylidene)purin-9-ium-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 172612394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).