ethyl (2S,5Z)-5-[2-[2-[(2R,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2S)-2,6-dihydroxyhexan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C33H43N7O10 — CID 163181363

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

ethyl (2S,5Z)-5-[2-[2-[(2R,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2S)-2,6-dihydroxyhexan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163181363) has the molecular formula C33H43N7O10 and a molecular weight of 697.75 g/mol. Its IUPAC name is ethyl (2S,5Z)-5-[2-[2-[(2R,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2S)-2,6-dihydroxyhexan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,5Z)-5-[2-[2-[(2R,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2S)-2,6-dihydroxyhexan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• PubChem CID: 163181363
• Molecular Formula: C33H43N7O10
• Molecular Weight: 697.75 g/mol
• Exact Mass: 697.31
• IUPAC Name: ethyl (2S,5Z)-5-[2-[2-[(2R,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2S)-2,6-dihydroxyhexan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• SMILES: CCOC(=O)C1=C(C=O)/C(=C\Cn2ccnc2N2CN[C@@H]3C(=O)N[C@H](N)N[C@@H]32)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)CCCCO)C3
• InChI: InChI=1S/C33H43N7O10/c1-4-48-30(45)27-19(14-42)17(7-10-39-11-9-35-32(39)40-16-36-23-28(40)37-31(34)38-29(23)44)22-25(47-3)18-13-21(33(2,46)8-5-6-12-41)49-24(18)20(15-43)26(22)50-27/h7,9,11,14,21,23,28,31,36-37,41,43,46H,4-6,8,10,12-13,15-16,34H2,1-3H3,(H,38,44)/b17-7+/t21-,23-,28+,31+,33-/m0/s1
• InChIKey: ZFRPSLYJZOQDRH-JVRMHMAVSA-N
• XLogP: -0.88
• TPSA: 231.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.75
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2S,5Z)-5-[2-[2-[(2R,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2S)-2,6-dihydroxyhexan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163181363) is ethyl (2S,5Z)-5-[2-[2-[(2R,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2S)-2,6-dihydroxyhexan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

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

The canonical SMILES for ethyl (2S,5Z)-5-[2-[2-[(2R,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2S)-2,6-dihydroxyhexan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C(C=O)/C(=C\Cn2ccnc2N2CN[C@@H]3C(=O)N[C@H](N)N[C@@H]32)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)CCCCO)C3.

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

The InChIKey is ZFRPSLYJZOQDRH-JVRMHMAVSA-N. The full InChI is InChI=1S/C33H43N7O10/c1-4-48-30(45)27-19(14-42)17(7-10-39-11-9-35-32(39)40-16-36-23-28(40)37-31(34)38-29(23)44)22-25(47-3)18-13-21(33(2,46)8-5-6-12-41)49-24(18)20(15-43)26(22)50-27/h7,9,11,14,21,23,28,31,36-37,41,43,46H,4-6,8,10,12-13,15-16,34H2,1-3H3,(H,38,44)/b17-7+/t21-,23-,28+,31+,33-/m0/s1.

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

ethyl (2S,5Z)-5-[2-[2-[(2R,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2S)-2,6-dihydroxyhexan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 697.75 g/mol, XLogP of -0.88, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,5Z)-5-[2-[2-[(2R,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2S)-2,6-dihydroxyhexan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163181363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).