(7S)-2'-amino-3-[7-methyl-9-[(3R,5S)-5-methyloxolan-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C33H40N8O4S — CID 175663979

About (7S)-2'-amino-3-[7-methyl-9-[(3R,5S)-5-methyloxolan-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[7-methyl-9-[(3R,5S)-5-methyloxolan-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 175663979) has the molecular formula C33H40N8O4S and a molecular weight of 644.80 g/mol. Its IUPAC name is (7S)-2'-amino-3-[7-methyl-9-[(3R,5S)-5-methyloxolan-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxopurin-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-[7-methyl-9-[(3R,5S)-5-methyloxolan-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 175663979
• Molecular Formula: C33H40N8O4S
• Molecular Weight: 644.80 g/mol
• Exact Mass: 644.29
• IUPAC Name: (7S)-2'-amino-3-[7-methyl-9-[(3R,5S)-5-methyloxolan-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1n(C)c(=O)n2[C@H]1CO[C@@H](C)C1)[C@@H]1CCCN1C
• InChI: InChI=1S/C33H40N8O4S/c1-17-14-19(16-43-17)41-30-25(40(4)32(41)42)31(44-18(2)22-9-7-13-39(22)3)37-29(36-30)26-20-8-5-11-33(27(20)38-45-26)12-6-10-23-24(33)21(15-34)28(35)46-23/h17-19,22H,5-14,16,35H2,1-4H3/t17-,18-,19+,22-,33-/m0/s1
• InChIKey: GOOJBMJBYPTVLQ-TXAKVPJTSA-N
• XLogP: 4.47
• TPSA: 150.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.80
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[7-methyl-9-[(3R,5S)-5-methyloxolan-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxopurin-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-[7-methyl-9-[(3R,5S)-5-methyloxolan-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 175663979) is (7S)-2'-amino-3-[7-methyl-9-[(3R,5S)-5-methyloxolan-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxopurin-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-[7-methyl-9-[(3R,5S)-5-methyloxolan-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxopurin-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-[7-methyl-9-[(3R,5S)-5-methyloxolan-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1n(C)c(=O)n2[C@H]1CO[C@@H](C)C1)[C@@H]1CCCN1C.

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

The InChIKey is GOOJBMJBYPTVLQ-TXAKVPJTSA-N. The full InChI is InChI=1S/C33H40N8O4S/c1-17-14-19(16-43-17)41-30-25(40(4)32(41)42)31(44-18(2)22-9-7-13-39(22)3)37-29(36-30)26-20-8-5-11-33(27(20)38-45-26)12-6-10-23-24(33)21(15-34)28(35)46-23/h17-19,22H,5-14,16,35H2,1-4H3/t17-,18-,19+,22-,33-/m0/s1.

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

(7S)-2'-amino-3-[7-methyl-9-[(3R,5S)-5-methyloxolan-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxopurin-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 644.80 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[7-methyl-9-[(3R,5S)-5-methyloxolan-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxopurin-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 175663979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).