(4R,4'S)-2,2'-diamino-4'-methyl-1'-[(9Z)-7-methyl-9-[[(5S)-5-methyloxolan-3-yl]methylidene]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-8-oxopurin-9-ium-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile

C36H43N8O4S+ — CID 172612601

About (4R,4'S)-2,2'-diamino-4'-methyl-1'-[(9Z)-7-methyl-9-[[(5S)-5-methyloxolan-3-yl]methylidene]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-8-oxopurin-9-ium-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile

(4R,4'S)-2,2'-diamino-4'-methyl-1'-[(9Z)-7-methyl-9-[[(5S)-5-methyloxolan-3-yl]methylidene]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-8-oxopurin-9-ium-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile (PubChem CID 172612601) has the molecular formula C36H43N8O4S+ and a molecular weight of 683.86 g/mol. Its IUPAC name is (4R,4'S)-2,2'-diamino-4'-methyl-1'-[(9Z)-7-methyl-9-[[(5S)-5-methyloxolan-3-yl]methylidene]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-8-oxopurin-9-ium-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile.

Molecular Properties

• Compound Name: (4R,4'S)-2,2'-diamino-4'-methyl-1'-[(9Z)-7-methyl-9-[[(5S)-5-methyloxolan-3-yl]methylidene]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-8-oxopurin-9-ium-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile
• PubChem CID: 172612601
• Molecular Formula: C36H43N8O4S+
• Molecular Weight: 683.86 g/mol
• Exact Mass: 683.31
• IUPAC Name: (4R,4'S)-2,2'-diamino-4'-methyl-1'-[(9Z)-7-methyl-9-[[(5S)-5-methyloxolan-3-yl]methylidene]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-8-oxopurin-9-ium-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile
• SMILES: C#C[C@H](Oc1nc(C(=O)C2=C(N)[C@]3(CCCc4sc(N)c(C#N)c43)[C@@H](C)CC2)nc2c1N(C)C(=O)/[N+]2=C\C1CO[C@@H](C)C1)[C@@H]1CCCN1C
• InChI: InChI=1S/C36H42N8O4S/c1-6-25(24-9-8-14-42(24)4)48-34-28-33(44(35(46)43(28)5)17-21-15-20(3)47-18-21)40-32(41-34)29(45)22-12-11-19(2)36(30(22)38)13-7-10-26-27(36)23(16-37)31(39)49-26/h1,17,19-21,24-25H,7-15,18,39H2,2-5H3,(H-,38,45)/p+1/b44-17-/t19-,20-,21?,24-,25-,36+/m0/s1
• InChIKey: WGIRQEGUXKUETO-FBJVNBEUSA-O
• XLogP: 4.28
• TPSA: 163.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.86
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4'S)-2,2'-diamino-4'-methyl-1'-[(9Z)-7-methyl-9-[[(5S)-5-methyloxolan-3-yl]methylidene]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-8-oxopurin-9-ium-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

The IUPAC name of (4R,4'S)-2,2'-diamino-4'-methyl-1'-[(9Z)-7-methyl-9-[[(5S)-5-methyloxolan-3-yl]methylidene]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-8-oxopurin-9-ium-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile (CID 172612601) is (4R,4'S)-2,2'-diamino-4'-methyl-1'-[(9Z)-7-methyl-9-[[(5S)-5-methyloxolan-3-yl]methylidene]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-8-oxopurin-9-ium-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile.

What is the SMILES notation for (4R,4'S)-2,2'-diamino-4'-methyl-1'-[(9Z)-7-methyl-9-[[(5S)-5-methyloxolan-3-yl]methylidene]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-8-oxopurin-9-ium-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

The canonical SMILES for (4R,4'S)-2,2'-diamino-4'-methyl-1'-[(9Z)-7-methyl-9-[[(5S)-5-methyloxolan-3-yl]methylidene]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-8-oxopurin-9-ium-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile is C#C[C@H](Oc1nc(C(=O)C2=C(N)[C@]3(CCCc4sc(N)c(C#N)c43)[C@@H](C)CC2)nc2c1N(C)C(=O)/[N+]2=C\C1CO[C@@H](C)C1)[C@@H]1CCCN1C.

What is the InChIKey of (4R,4'S)-2,2'-diamino-4'-methyl-1'-[(9Z)-7-methyl-9-[[(5S)-5-methyloxolan-3-yl]methylidene]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-8-oxopurin-9-ium-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

The InChIKey is WGIRQEGUXKUETO-FBJVNBEUSA-O. The full InChI is InChI=1S/C36H42N8O4S/c1-6-25(24-9-8-14-42(24)4)48-34-28-33(44(35(46)43(28)5)17-21-15-20(3)47-18-21)40-32(41-34)29(45)22-12-11-19(2)36(30(22)38)13-7-10-26-27(36)23(16-37)31(39)49-26/h1,17,19-21,24-25H,7-15,18,39H2,2-5H3,(H-,38,45)/p+1/b44-17-/t19-,20-,21?,24-,25-,36+/m0/s1.

What are the key properties of (4R,4'S)-2,2'-diamino-4'-methyl-1'-[(9Z)-7-methyl-9-[[(5S)-5-methyloxolan-3-yl]methylidene]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-8-oxopurin-9-ium-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile?

(4R,4'S)-2,2'-diamino-4'-methyl-1'-[(9Z)-7-methyl-9-[[(5S)-5-methyloxolan-3-yl]methylidene]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-8-oxopurin-9-ium-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile has a molecular weight of 683.86 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4'S)-2,2'-diamino-4'-methyl-1'-[(9Z)-7-methyl-9-[[(5S)-5-methyloxolan-3-yl]methylidene]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-8-oxopurin-9-ium-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile is sourced from PubChem (CID 172612601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).