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

C32H41N7O10 — CID 163129581

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

ethyl (2S,5Z)-5-[2-[2-[(2S,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163129581) has the molecular formula C32H41N7O10 and a molecular weight of 683.72 g/mol. Its IUPAC name is ethyl (2S,5Z)-5-[2-[2-[(2S,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-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-[(2S,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• PubChem CID: 163129581
• Molecular Formula: C32H41N7O10
• Molecular Weight: 683.72 g/mol
• Exact Mass: 683.29
• IUPAC Name: ethyl (2S,5Z)-5-[2-[2-[(2S,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-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)CCCO)C3
• InChI: InChI=1S/C32H41N7O10/c1-4-47-29(44)26-18(13-41)16(6-9-38-10-8-34-31(38)39-15-35-22-27(39)36-30(33)37-28(22)43)21-24(46-3)17-12-20(32(2,45)7-5-11-40)48-23(17)19(14-42)25(21)49-26/h6,8,10,13,20,22,27,30,35-36,40,42,45H,4-5,7,9,11-12,14-15,33H2,1-3H3,(H,37,43)/b16-6+/t20-,22+,27+,30-,32+/m0/s1
• InChIKey: FPVFAAHXFGGHDR-ZQQWEZRLSA-N
• XLogP: -1.27
• TPSA: 231.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.72
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5Z)-5-[2-[2-[(2S,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-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-[(2S,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163129581) is ethyl (2S,5Z)-5-[2-[2-[(2S,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-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-[(2S,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-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-[(2S,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-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)CCCO)C3.

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

The InChIKey is FPVFAAHXFGGHDR-ZQQWEZRLSA-N. The full InChI is InChI=1S/C32H41N7O10/c1-4-47-29(44)26-18(13-41)16(6-9-38-10-8-34-31(38)39-15-35-22-27(39)36-30(33)37-28(22)43)21-24(46-3)17-12-20(32(2,45)7-5-11-40)48-23(17)19(14-42)25(21)49-26/h6,8,10,13,20,22,27,30,35-36,40,42,45H,4-5,7,9,11-12,14-15,33H2,1-3H3,(H,37,43)/b16-6+/t20-,22+,27+,30-,32+/m0/s1.

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

ethyl (2S,5Z)-5-[2-[2-[(2S,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 683.72 g/mol, XLogP of -1.27, 12 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-[(2S,4R,5R)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163129581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).