(3'Z,4S)-3'-[amino-[(7R)-6-(1,4-dihydropyrimidin-2-yl)-4-[(2S,3S)-3-ethyl-6-(methylamino)hexan-2-yl]oxyspiro[5H-pyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]-2-methyl-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile;ethane;molecular hydrogen

C42H64N8O3S — CID 172612367

About (3'Z,4S)-3'-[amino-[(7R)-6-(1,4-dihydropyrimidin-2-yl)-4-[(2S,3S)-3-ethyl-6-(methylamino)hexan-2-yl]oxyspiro[5H-pyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]-2-methyl-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile;ethane;molecular hydrogen

(3'Z,4S)-3'-[amino-[(7R)-6-(1,4-dihydropyrimidin-2-yl)-4-[(2S,3S)-3-ethyl-6-(methylamino)hexan-2-yl]oxyspiro[5H-pyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]-2-methyl-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile;ethane;molecular hydrogen (PubChem CID 172612367) has the molecular formula C42H64N8O3S and a molecular weight of 761.09 g/mol. Its IUPAC name is (3'Z,4S)-3'-[amino-[(7R)-6-(1,4-dihydropyrimidin-2-yl)-4-[(2S,3S)-3-ethyl-6-(methylamino)hexan-2-yl]oxyspiro[5H-pyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]-2-methyl-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: (3'Z,4S)-3'-[amino-[(7R)-6-(1,4-dihydropyrimidin-2-yl)-4-[(2S,3S)-3-ethyl-6-(methylamino)hexan-2-yl]oxyspiro[5H-pyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]-2-methyl-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile;ethane;molecular hydrogen
• PubChem CID: 172612367
• Molecular Formula: C42H64N8O3S
• Molecular Weight: 761.09 g/mol
• Exact Mass: 760.48
• IUPAC Name: (3'Z,4S)-3'-[amino-[(7R)-6-(1,4-dihydropyrimidin-2-yl)-4-[(2S,3S)-3-ethyl-6-(methylamino)hexan-2-yl]oxyspiro[5H-pyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]-2-methyl-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile;ethane;molecular hydrogen
• SMILES: CC.CC.CC[C@@H](CCCNC)[C@H](C)Oc1nc(/C(N)=C2\CCC[C@@]3(CCCc4sc(C)c(C#N)c43)C2=O)nc2c1CN(C1=NCC=CN1)[C@]21CCOC1.[H][H]
• InChI: InChI=1S/C38H50N8O3S.2C2H6.H2/c1-5-25(10-8-16-41-4)23(2)49-35-28-21-46(36-42-17-9-18-43-36)38(15-19-48-22-38)32(28)44-34(45-35)31(40)26-11-6-13-37(33(26)47)14-7-12-29-30(37)27(20-39)24(3)50-29;2*1-2;/h9,17,23,25,41H,5-8,10-16,18-19,21-22,40H2,1-4H3,(H,42,43);2*1-2H3;1H/b31-26-;;;/t23-,25-,37-,38-;;;/m0.../s1
• InChIKey: OUBLOKYDPPVPAS-NPOONLLISA-N
• XLogP: 7.41
• TPSA: 150.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.09
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'Z,4S)-3'-[amino-[(7R)-6-(1,4-dihydropyrimidin-2-yl)-4-[(2S,3S)-3-ethyl-6-(methylamino)hexan-2-yl]oxyspiro[5H-pyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]-2-methyl-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile;ethane;molecular hydrogen?

The IUPAC name of (3'Z,4S)-3'-[amino-[(7R)-6-(1,4-dihydropyrimidin-2-yl)-4-[(2S,3S)-3-ethyl-6-(methylamino)hexan-2-yl]oxyspiro[5H-pyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]-2-methyl-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile;ethane;molecular hydrogen (CID 172612367) is (3'Z,4S)-3'-[amino-[(7R)-6-(1,4-dihydropyrimidin-2-yl)-4-[(2S,3S)-3-ethyl-6-(methylamino)hexan-2-yl]oxyspiro[5H-pyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]-2-methyl-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile;ethane;molecular hydrogen.

What is the SMILES notation for (3'Z,4S)-3'-[amino-[(7R)-6-(1,4-dihydropyrimidin-2-yl)-4-[(2S,3S)-3-ethyl-6-(methylamino)hexan-2-yl]oxyspiro[5H-pyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]-2-methyl-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile;ethane;molecular hydrogen?

The canonical SMILES for (3'Z,4S)-3'-[amino-[(7R)-6-(1,4-dihydropyrimidin-2-yl)-4-[(2S,3S)-3-ethyl-6-(methylamino)hexan-2-yl]oxyspiro[5H-pyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]-2-methyl-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile;ethane;molecular hydrogen is CC.CC.CC[C@@H](CCCNC)[C@H](C)Oc1nc(/C(N)=C2\CCC[C@@]3(CCCc4sc(C)c(C#N)c43)C2=O)nc2c1CN(C1=NCC=CN1)[C@]21CCOC1.[H][H].

What is the InChIKey of (3'Z,4S)-3'-[amino-[(7R)-6-(1,4-dihydropyrimidin-2-yl)-4-[(2S,3S)-3-ethyl-6-(methylamino)hexan-2-yl]oxyspiro[5H-pyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]-2-methyl-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile;ethane;molecular hydrogen?

The InChIKey is OUBLOKYDPPVPAS-NPOONLLISA-N. The full InChI is InChI=1S/C38H50N8O3S.2C2H6.H2/c1-5-25(10-8-16-41-4)23(2)49-35-28-21-46(36-42-17-9-18-43-36)38(15-19-48-22-38)32(28)44-34(45-35)31(40)26-11-6-13-37(33(26)47)14-7-12-29-30(37)27(20-39)24(3)50-29;2*1-2;/h9,17,23,25,41H,5-8,10-16,18-19,21-22,40H2,1-4H3,(H,42,43);2*1-2H3;1H/b31-26-;;;/t23-,25-,37-,38-;;;/m0.../s1.

What are the key properties of (3'Z,4S)-3'-[amino-[(7R)-6-(1,4-dihydropyrimidin-2-yl)-4-[(2S,3S)-3-ethyl-6-(methylamino)hexan-2-yl]oxyspiro[5H-pyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]-2-methyl-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile;ethane;molecular hydrogen?

(3'Z,4S)-3'-[amino-[(7R)-6-(1,4-dihydropyrimidin-2-yl)-4-[(2S,3S)-3-ethyl-6-(methylamino)hexan-2-yl]oxyspiro[5H-pyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]-2-methyl-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile;ethane;molecular hydrogen has a molecular weight of 761.09 g/mol, XLogP of 7.41, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3'Z,4S)-3'-[amino-[(7R)-6-(1,4-dihydropyrimidin-2-yl)-4-[(2S,3S)-3-ethyl-6-(methylamino)hexan-2-yl]oxyspiro[5H-pyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]-2-methyl-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile;ethane;molecular hydrogen is sourced from PubChem (CID 172612367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).