9-[1-[2-[7-ethoxycarbonyl-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]ethyl]imidazol-2-yl]-2-imino-8,9-dihydropurin-9-ium-6-olate

C30H31N7O9 — CID 163136872

IUPAC9-[1-[2-[7-ethoxycarbonyl-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]ethyl]imidazol-2-yl]-2-imino-8,9-dihydropurin-9-ium-6-olate
SMILES[H]/N=C1/N=C([O-])C2=NC[NH+](c3nccn3CC=C3C(C=O)=C(C(=O)OCC)Oc4c(CO)c5c(c(OC)c43)CC(C(C)(C)O)O5)C2=N1
InChIInChI=1S/C30H31N7O9/c1-5-44-27(41)24-16(11-38)14(6-8-36-9-7-32-29(36)37-13-33-20-25(37)34-28(31)35-26(20)40)19-22(43-4)15-10-18(30(2,3)42)45-21(15)17(12-39)23(19)46-24/h6-7,9,11,18,39,42H,5,8,10,12-13H2,1-4H3,(H2,31,35,40)
InChIKeyIGYQRGLOYRJQNH-UHFFFAOYSA-N
MW633.62 g/mol
LogP-1.02
Rot. Bonds9

About 9-[1-[2-[7-ethoxycarbonyl-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]ethyl]imidazol-2-yl]-2-imino-8,9-dihydropurin-9-ium-6-olate

9-[1-[2-[7-ethoxycarbonyl-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]ethyl]imidazol-2-yl]-2-imino-8,9-dihydropurin-9-ium-6-olate (PubChem CID 163136872) has the molecular formula C30H31N7O9 and a molecular weight of 633.62 g/mol. Its IUPAC name is 9-[1-[2-[7-ethoxycarbonyl-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]ethyl]imidazol-2-yl]-2-imino-8,9-dihydropurin-9-ium-6-olate.

Molecular Properties

Compound Name9-[1-[2-[7-ethoxycarbonyl-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]ethyl]imidazol-2-yl]-2-imino-8,9-dihydropurin-9-ium-6-olate
PubChem CID163136872
Molecular FormulaC30H31N7O9
Molecular Weight633.62 g/mol
Exact Mass633.22
IUPAC Name9-[1-[2-[7-ethoxycarbonyl-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]ethyl]imidazol-2-yl]-2-imino-8,9-dihydropurin-9-ium-6-olate
SMILES[H]/N=C1/N=C([O-])C2=NC[NH+](c3nccn3CC=C3C(C=O)=C(C(=O)OCC)Oc4c(CO)c5c(c(OC)c43)CC(C(C)(C)O)O5)C2=N1
InChIInChI=1S/C30H31N7O9/c1-5-44-27(41)24-16(11-38)14(6-8-36-9-7-32-29(36)37-13-33-20-25(37)34-28(31)35-26(20)40)19-22(43-4)15-10-18(30(2,3)42)45-21(15)17(12-39)23(19)46-24/h6-7,9,11,18,39,42H,5,8,10,12-13H2,1-4H3,(H2,31,35,40)
InChIKeyIGYQRGLOYRJQNH-UHFFFAOYSA-N
XLogP-1.02
TPSA217.77 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.62
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 9-[1-[2-[7-ethoxycarbonyl-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]ethyl]imidazol-2-yl]-2-imino-8,9-dihydropurin-9-ium-6-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[1-[2-[7-ethoxycarbonyl-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]ethyl]imidazol-2-yl]-2-imino-8,9-dihydropurin-9-ium-6-olate?
The IUPAC name of 9-[1-[2-[7-ethoxycarbonyl-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]ethyl]imidazol-2-yl]-2-imino-8,9-dihydropurin-9-ium-6-olate (CID 163136872) is 9-[1-[2-[7-ethoxycarbonyl-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]ethyl]imidazol-2-yl]-2-imino-8,9-dihydropurin-9-ium-6-olate.
What is the SMILES notation for 9-[1-[2-[7-ethoxycarbonyl-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]ethyl]imidazol-2-yl]-2-imino-8,9-dihydropurin-9-ium-6-olate?
The canonical SMILES for 9-[1-[2-[7-ethoxycarbonyl-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]ethyl]imidazol-2-yl]-2-imino-8,9-dihydropurin-9-ium-6-olate is [H]/N=C1/N=C([O-])C2=NC[NH+](c3nccn3CC=C3C(C=O)=C(C(=O)OCC)Oc4c(CO)c5c(c(OC)c43)CC(C(C)(C)O)O5)C2=N1.
What is the InChIKey of 9-[1-[2-[7-ethoxycarbonyl-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]ethyl]imidazol-2-yl]-2-imino-8,9-dihydropurin-9-ium-6-olate?
The InChIKey is IGYQRGLOYRJQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O9/c1-5-44-27(41)24-16(11-38)14(6-8-36-9-7-32-29(36)37-13-33-20-25(37)34-28(31)35-26(20)40)19-22(43-4)15-10-18(30(2,3)42)45-21(15)17(12-39)23(19)46-24/h6-7,9,11,18,39,42H,5,8,10,12-13H2,1-4H3,(H2,31,35,40).
What are the key properties of 9-[1-[2-[7-ethoxycarbonyl-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]ethyl]imidazol-2-yl]-2-imino-8,9-dihydropurin-9-ium-6-olate?
9-[1-[2-[7-ethoxycarbonyl-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]ethyl]imidazol-2-yl]-2-imino-8,9-dihydropurin-9-ium-6-olate has a molecular weight of 633.62 g/mol, XLogP of -1.02, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[2-[7-ethoxycarbonyl-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-ylidene]ethyl]imidazol-2-yl]-2-imino-8,9-dihydropurin-9-ium-6-olate is sourced from PubChem (CID 163136872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).