ethyl (2S,5E)-5-[2-[2-[(2R,4S,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C32H42N8O7 — CID 163126311

About ethyl (2S,5E)-5-[2-[2-[(2R,4S,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S,5E)-5-[2-[2-[(2R,4S,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163126311) has the molecular formula C32H42N8O7 and a molecular weight of 650.74 g/mol. Its IUPAC name is ethyl (2S,5E)-5-[2-[2-[(2R,4S,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,5E)-5-[2-[2-[(2R,4S,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• PubChem CID: 163126311
• Molecular Formula: C32H42N8O7
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.32
• IUPAC Name: ethyl (2S,5E)-5-[2-[2-[(2R,4S,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• SMILES: CCOC(=O)C1=C/C(=C\Cn2ccnc2N2CN[C@H]3C(=O)N[C@H](N)N[C@H]32)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1
• InChI: InChI=1S/C32H42N8O7/c1-4-45-29(42)22-13-17(7-11-39-12-10-35-31(39)40-16-36-25-27(40)37-30(33)38-28(25)41)24-21(46-22)15-20-19(26(24)44-3)14-23(47-20)32(2,43)18-5-8-34-9-6-18/h7,10,12-13,15,18,23,25,27,30,34,36-37,43H,4-6,8-9,11,14,16,33H2,1-3H3,(H,38,41)/b17-7+/t23-,25+,27-,30+,32+/m0/s1
• InChIKey: DKUMEDHBHBCBHA-HEVZLAMHSA-N
• XLogP: -0.11
• TPSA: 186.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5E)-5-[2-[2-[(2R,4S,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The IUPAC name of ethyl (2S,5E)-5-[2-[2-[(2R,4S,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163126311) is ethyl (2S,5E)-5-[2-[2-[(2R,4S,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

What is the SMILES notation for ethyl (2S,5E)-5-[2-[2-[(2R,4S,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The canonical SMILES for ethyl (2S,5E)-5-[2-[2-[(2R,4S,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C/C(=C\Cn2ccnc2N2CN[C@H]3C(=O)N[C@H](N)N[C@H]32)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1.

What is the InChIKey of ethyl (2S,5E)-5-[2-[2-[(2R,4S,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The InChIKey is DKUMEDHBHBCBHA-HEVZLAMHSA-N. The full InChI is InChI=1S/C32H42N8O7/c1-4-45-29(42)22-13-17(7-11-39-12-10-35-31(39)40-16-36-25-27(40)37-30(33)38-28(25)41)24-21(46-22)15-20-19(26(24)44-3)14-23(47-20)32(2,43)18-5-8-34-9-6-18/h7,10,12-13,15,18,23,25,27,30,34,36-37,43H,4-6,8-9,11,14,16,33H2,1-3H3,(H,38,41)/b17-7+/t23-,25+,27-,30+,32+/m0/s1.

What are the key properties of ethyl (2S,5E)-5-[2-[2-[(2R,4S,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

ethyl (2S,5E)-5-[2-[2-[(2R,4S,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 650.74 g/mol, XLogP of -0.11, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,5E)-5-[2-[2-[(2R,4S,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163126311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).