ethyl (2S)-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]-9-(hydroxymethyl)-2-[(2S)-2-hydroxyoctan-2-yl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C34H47N7O8 — CID 163156492

IUPACethyl (2S)-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]-9-(hydroxymethyl)-2-[(2S)-2-hydroxyoctan-2-yl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCCCCC[C@](C)(O)[C@@H]1Cc2c(c(CO)c3c(c2OC)C(=CCn2ccnc2N2CN[C@@H]4C(=O)N[C@H](N)N[C@@H]42)C=C(C(=O)OCC)O3)O1
InChIInChI=1S/C34H47N7O8/c1-5-7-8-9-11-34(3,45)23-16-20-26(49-23)21(17-42)28-24(27(20)46-4)19(15-22(48-28)31(44)47-6-2)10-13-40-14-12-36-33(40)41-18-37-25-29(41)38-32(35)39-30(25)43/h10,12,14-15,23,25,29,32,37-38,42,45H,5-9,11,13,16-18,35H2,1-4H3,(H,39,43)/t23-,25-,29+,32+,34-/m0/s1
InChIKeyPHLUJYDFGWOYAE-RFLQKKQLSA-N
MW681.79 g/mol
LogP1.36
Rot. Bonds13

About ethyl (2S)-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]-9-(hydroxymethyl)-2-[(2S)-2-hydroxyoctan-2-yl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S)-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]-9-(hydroxymethyl)-2-[(2S)-2-hydroxyoctan-2-yl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163156492) has the molecular formula C34H47N7O8 and a molecular weight of 681.79 g/mol. Its IUPAC name is ethyl (2S)-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]-9-(hydroxymethyl)-2-[(2S)-2-hydroxyoctan-2-yl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-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]-9-(hydroxymethyl)-2-[(2S)-2-hydroxyoctan-2-yl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID163156492
Molecular FormulaC34H47N7O8
Molecular Weight681.79 g/mol
Exact Mass681.35
IUPAC Nameethyl (2S)-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]-9-(hydroxymethyl)-2-[(2S)-2-hydroxyoctan-2-yl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCCCCC[C@](C)(O)[C@@H]1Cc2c(c(CO)c3c(c2OC)C(=CCn2ccnc2N2CN[C@@H]4C(=O)N[C@H](N)N[C@@H]42)C=C(C(=O)OCC)O3)O1
InChIInChI=1S/C34H47N7O8/c1-5-7-8-9-11-34(3,45)23-16-20-26(49-23)21(17-42)28-24(27(20)46-4)19(15-22(48-28)31(44)47-6-2)10-13-40-14-12-36-33(40)41-18-37-25-29(41)38-32(35)39-30(25)43/h10,12,14-15,23,25,29,32,37-38,42,45H,5-9,11,13,16-18,35H2,1-4H3,(H,39,43)/t23-,25-,29+,32+,34-/m0/s1
InChIKeyPHLUJYDFGWOYAE-RFLQKKQLSA-N
XLogP1.36
TPSA194.69 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 51.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl (2S)-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]-9-(hydroxymethyl)-2-[(2S)-2-hydroxyoctan-2-yl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-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]-9-(hydroxymethyl)-2-[(2S)-2-hydroxyoctan-2-yl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The IUPAC name of ethyl (2S)-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]-9-(hydroxymethyl)-2-[(2S)-2-hydroxyoctan-2-yl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163156492) is ethyl (2S)-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]-9-(hydroxymethyl)-2-[(2S)-2-hydroxyoctan-2-yl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.
What is the SMILES notation for ethyl (2S)-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]-9-(hydroxymethyl)-2-[(2S)-2-hydroxyoctan-2-yl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The canonical SMILES for ethyl (2S)-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]-9-(hydroxymethyl)-2-[(2S)-2-hydroxyoctan-2-yl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCCCCC[C@](C)(O)[C@@H]1Cc2c(c(CO)c3c(c2OC)C(=CCn2ccnc2N2CN[C@@H]4C(=O)N[C@H](N)N[C@@H]42)C=C(C(=O)OCC)O3)O1.
What is the InChIKey of ethyl (2S)-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]-9-(hydroxymethyl)-2-[(2S)-2-hydroxyoctan-2-yl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The InChIKey is PHLUJYDFGWOYAE-RFLQKKQLSA-N. The full InChI is InChI=1S/C34H47N7O8/c1-5-7-8-9-11-34(3,45)23-16-20-26(49-23)21(17-42)28-24(27(20)46-4)19(15-22(48-28)31(44)47-6-2)10-13-40-14-12-36-33(40)41-18-37-25-29(41)38-32(35)39-30(25)43/h10,12,14-15,23,25,29,32,37-38,42,45H,5-9,11,13,16-18,35H2,1-4H3,(H,39,43)/t23-,25-,29+,32+,34-/m0/s1.
What are the key properties of ethyl (2S)-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]-9-(hydroxymethyl)-2-[(2S)-2-hydroxyoctan-2-yl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
ethyl (2S)-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]-9-(hydroxymethyl)-2-[(2S)-2-hydroxyoctan-2-yl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 681.79 g/mol, XLogP of 1.36, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-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]-9-(hydroxymethyl)-2-[(2S)-2-hydroxyoctan-2-yl]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163156492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).