ethyl (2S,5E)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C28H31N7O7 — CID 163143145

IUPACethyl (2S,5E)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C/C(=C\CN2C=CNC2N2CN=C3C(=O)N=C(N)N=C32)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1
InChIInChI=1S/C28H31N7O7/c1-5-40-25(37)18-10-14(20-17(41-18)12-16-15(22(20)39-4)11-19(42-16)28(2,3)38)6-8-34-9-7-30-27(34)35-13-31-21-23(35)32-26(29)33-24(21)36/h6-7,9-10,12,19,27,30,38H,5,8,11,13H2,1-4H3,(H2,29,33,36)/b14-6+/t19-,27?/m0/s1
InChIKeyKNFKJHRQYPEJIM-RVAVCOFISA-N
MW577.60 g/mol
LogP0.62
Rot. Bonds7

About ethyl (2S,5E)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S,5E)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163143145) has the molecular formula C28H31N7O7 and a molecular weight of 577.60 g/mol. Its IUPAC name is ethyl (2S,5E)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5E)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID163143145
Molecular FormulaC28H31N7O7
Molecular Weight577.60 g/mol
Exact Mass577.23
IUPAC Nameethyl (2S,5E)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C/C(=C\CN2C=CNC2N2CN=C3C(=O)N=C(N)N=C32)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1
InChIInChI=1S/C28H31N7O7/c1-5-40-25(37)18-10-14(20-17(41-18)12-16-15(22(20)39-4)11-19(42-16)28(2,3)38)6-8-34-9-7-30-27(34)35-13-31-21-23(35)32-26(29)33-24(21)36/h6-7,9-10,12,19,27,30,38H,5,8,11,13H2,1-4H3,(H2,29,33,36)/b14-6+/t19-,27?/m0/s1
InChIKeyKNFKJHRQYPEJIM-RVAVCOFISA-N
XLogP0.62
TPSA172.90 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze ethyl (2S,5E)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-2-(2-hydroxypropan-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,5E)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The IUPAC name of ethyl (2S,5E)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163143145) is ethyl (2S,5E)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.
What is the SMILES notation for ethyl (2S,5E)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The canonical SMILES for ethyl (2S,5E)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C/C(=C\CN2C=CNC2N2CN=C3C(=O)N=C(N)N=C32)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1.
What is the InChIKey of ethyl (2S,5E)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The InChIKey is KNFKJHRQYPEJIM-RVAVCOFISA-N. The full InChI is InChI=1S/C28H31N7O7/c1-5-40-25(37)18-10-14(20-17(41-18)12-16-15(22(20)39-4)11-19(42-16)28(2,3)38)6-8-34-9-7-30-27(34)35-13-31-21-23(35)32-26(29)33-24(21)36/h6-7,9-10,12,19,27,30,38H,5,8,11,13H2,1-4H3,(H2,29,33,36)/b14-6+/t19-,27?/m0/s1.
What are the key properties of ethyl (2S,5E)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
ethyl (2S,5E)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 577.60 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5E)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163143145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).