9-[4-[7-ethoxycarbonyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]-2-methylbutyl]-2-imino-8,9-dihydropurin-9-ium-6-olate

C28H33N5O7 — CID 163178018

IUPAC9-[4-[7-ethoxycarbonyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]-2-methylbutyl]-2-imino-8,9-dihydropurin-9-ium-6-olate
SMILES[H]/N=C1\N=C([O-])C2=NC[NH+](CC(C)CC=C3C=C(C(=O)OCC)Oc4cc5c(c(OC)c43)CC(C(C)(C)O)O5)C2=N1
InChIInChI=1S/C28H33N5O7/c1-6-38-26(35)19-9-15(8-7-14(2)12-33-13-30-22-24(33)31-27(29)32-25(22)34)21-18(39-19)11-17-16(23(21)37-5)10-20(40-17)28(3,4)36/h8-9,11,14,20,36H,6-7,10,12-13H2,1-5H3,(H2,29,32,34)
InChIKeyYBFJTKZPQDSRSN-UHFFFAOYSA-N
MW551.60 g/mol
LogP0.42
Rot. Bonds8

About 9-[4-[7-ethoxycarbonyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]-2-methylbutyl]-2-imino-8,9-dihydropurin-9-ium-6-olate

9-[4-[7-ethoxycarbonyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]-2-methylbutyl]-2-imino-8,9-dihydropurin-9-ium-6-olate (PubChem CID 163178018) has the molecular formula C28H33N5O7 and a molecular weight of 551.60 g/mol. Its IUPAC name is 9-[4-[7-ethoxycarbonyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]-2-methylbutyl]-2-imino-8,9-dihydropurin-9-ium-6-olate.

Molecular Properties

Compound Name9-[4-[7-ethoxycarbonyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]-2-methylbutyl]-2-imino-8,9-dihydropurin-9-ium-6-olate
PubChem CID163178018
Molecular FormulaC28H33N5O7
Molecular Weight551.60 g/mol
Exact Mass551.24
IUPAC Name9-[4-[7-ethoxycarbonyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]-2-methylbutyl]-2-imino-8,9-dihydropurin-9-ium-6-olate
SMILES[H]/N=C1\N=C([O-])C2=NC[NH+](CC(C)CC=C3C=C(C(=O)OCC)Oc4cc5c(c(OC)c43)CC(C(C)(C)O)O5)C2=N1
InChIInChI=1S/C28H33N5O7/c1-6-38-26(35)19-9-15(8-7-14(2)12-33-13-30-22-24(33)31-27(29)32-25(22)34)21-18(39-19)11-17-16(23(21)37-5)10-20(40-17)28(3,4)36/h8-9,11,14,20,36H,6-7,10,12-13H2,1-5H3,(H2,29,32,34)
InChIKeyYBFJTKZPQDSRSN-UHFFFAOYSA-N
XLogP0.42
TPSA162.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[7-ethoxycarbonyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]-2-methylbutyl]-2-imino-8,9-dihydropurin-9-ium-6-olate?
The IUPAC name of 9-[4-[7-ethoxycarbonyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]-2-methylbutyl]-2-imino-8,9-dihydropurin-9-ium-6-olate (CID 163178018) is 9-[4-[7-ethoxycarbonyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]-2-methylbutyl]-2-imino-8,9-dihydropurin-9-ium-6-olate.
What is the SMILES notation for 9-[4-[7-ethoxycarbonyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]-2-methylbutyl]-2-imino-8,9-dihydropurin-9-ium-6-olate?
The canonical SMILES for 9-[4-[7-ethoxycarbonyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]-2-methylbutyl]-2-imino-8,9-dihydropurin-9-ium-6-olate is [H]/N=C1\N=C([O-])C2=NC[NH+](CC(C)CC=C3C=C(C(=O)OCC)Oc4cc5c(c(OC)c43)CC(C(C)(C)O)O5)C2=N1.
What is the InChIKey of 9-[4-[7-ethoxycarbonyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]-2-methylbutyl]-2-imino-8,9-dihydropurin-9-ium-6-olate?
The InChIKey is YBFJTKZPQDSRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O7/c1-6-38-26(35)19-9-15(8-7-14(2)12-33-13-30-22-24(33)31-27(29)32-25(22)34)21-18(39-19)11-17-16(23(21)37-5)10-20(40-17)28(3,4)36/h8-9,11,14,20,36H,6-7,10,12-13H2,1-5H3,(H2,29,32,34).
What are the key properties of 9-[4-[7-ethoxycarbonyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]-2-methylbutyl]-2-imino-8,9-dihydropurin-9-ium-6-olate?
9-[4-[7-ethoxycarbonyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]-2-methylbutyl]-2-imino-8,9-dihydropurin-9-ium-6-olate has a molecular weight of 551.60 g/mol, XLogP of 0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[7-ethoxycarbonyl-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]-2-methylbutyl]-2-imino-8,9-dihydropurin-9-ium-6-olate is sourced from PubChem (CID 163178018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).