ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[2-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)-2,3-dihydro-1H-imidazol-1-ium-1-yl]ethylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C30H35N7O9+2 — CID 163175248

IUPACethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[2-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)-2,3-dihydro-1H-imidazol-1-ium-1-yl]ethylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILES[H]/N=C1/N=C2C(=NC[NH+]2C2NC=C[NH+]2C/C=C2\C(C=O)=C(C(=O)OCC)Oc3c(CO)c4c(c(OC)c32)C[C@@H](C(C)(C)O)O4)C(=O)N1
InChIInChI=1S/C30H33N7O9/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/h6-7,9,11,18,29,32,39,42H,5,8,10,12-13H2,1-4H3,(H2,31,35,40)/p+2/b14-6+/t18-,29?/m0/s1
InChIKeyWZQFJZPZNLZMEL-KVEJTIPASA-P
MW637.65 g/mol
LogP-2.94
Rot. Bonds9

About ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[2-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)-2,3-dihydro-1H-imidazol-1-ium-1-yl]ethylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[2-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)-2,3-dihydro-1H-imidazol-1-ium-1-yl]ethylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163175248) has the molecular formula C30H35N7O9+2 and a molecular weight of 637.65 g/mol. Its IUPAC name is ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[2-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)-2,3-dihydro-1H-imidazol-1-ium-1-yl]ethylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[2-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)-2,3-dihydro-1H-imidazol-1-ium-1-yl]ethylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID163175248
Molecular FormulaC30H35N7O9+2
Molecular Weight637.65 g/mol
Exact Mass637.25
IUPAC Nameethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[2-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)-2,3-dihydro-1H-imidazol-1-ium-1-yl]ethylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILES[H]/N=C1/N=C2C(=NC[NH+]2C2NC=C[NH+]2C/C=C2\C(C=O)=C(C(=O)OCC)Oc3c(CO)c4c(c(OC)c32)C[C@@H](C(C)(C)O)O4)C(=O)N1
InChIInChI=1S/C30H33N7O9/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/h6-7,9,11,18,29,32,39,42H,5,8,10,12-13H2,1-4H3,(H2,31,35,40)/p+2/b14-6+/t18-,29?/m0/s1
InChIKeyWZQFJZPZNLZMEL-KVEJTIPASA-P
XLogP-2.94
TPSA210.10 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.65
LogP ≤ 5-2.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[2-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)-2,3-dihydro-1H-imidazol-1-ium-1-yl]ethylidene]-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,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[2-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)-2,3-dihydro-1H-imidazol-1-ium-1-yl]ethylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The IUPAC name of ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[2-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)-2,3-dihydro-1H-imidazol-1-ium-1-yl]ethylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163175248) is ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[2-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)-2,3-dihydro-1H-imidazol-1-ium-1-yl]ethylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.
What is the SMILES notation for ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[2-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)-2,3-dihydro-1H-imidazol-1-ium-1-yl]ethylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The canonical SMILES for ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[2-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)-2,3-dihydro-1H-imidazol-1-ium-1-yl]ethylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is [H]/N=C1/N=C2C(=NC[NH+]2C2NC=C[NH+]2C/C=C2\C(C=O)=C(C(=O)OCC)Oc3c(CO)c4c(c(OC)c32)C[C@@H](C(C)(C)O)O4)C(=O)N1.
What is the InChIKey of ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[2-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)-2,3-dihydro-1H-imidazol-1-ium-1-yl]ethylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The InChIKey is WZQFJZPZNLZMEL-KVEJTIPASA-P. The full InChI is InChI=1S/C30H33N7O9/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/h6-7,9,11,18,29,32,39,42H,5,8,10,12-13H2,1-4H3,(H2,31,35,40)/p+2/b14-6+/t18-,29?/m0/s1.
What are the key properties of ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[2-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)-2,3-dihydro-1H-imidazol-1-ium-1-yl]ethylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[2-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)-2,3-dihydro-1H-imidazol-1-ium-1-yl]ethylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 637.65 g/mol, XLogP of -2.94, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5Z)-6-formyl-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-[2-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)-2,3-dihydro-1H-imidazol-1-ium-1-yl]ethylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163175248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).