ethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C32H35N7O10 — CID 163120145

IUPACethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C(C=O)C(=CCn2ccnc2N2CN=C3C(=O)N=C(N)N=C32)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)CCCO)C3
InChIInChI=1S/C32H35N7O10/c1-4-47-29(44)26-18(13-41)16(6-9-38-10-8-34-31(38)39-15-35-22-27(39)36-30(33)37-28(22)43)21-24(46-3)17-12-20(32(2,45)7-5-11-40)48-23(17)19(14-42)25(21)49-26/h6,8,10,13,20,40,42,45H,4-5,7,9,11-12,14-15H2,1-3H3,(H2,33,37,43)/t20-,32+/m0/s1
InChIKeyBFNKEQKUVUYKTH-MQFAKOPTSA-N
MW677.67 g/mol
LogP0.17
Rot. Bonds12

About ethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163120145) has the molecular formula C32H35N7O10 and a molecular weight of 677.67 g/mol. Its IUPAC name is ethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID163120145
Molecular FormulaC32H35N7O10
Molecular Weight677.67 g/mol
Exact Mass677.24
IUPAC Nameethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C(C=O)C(=CCn2ccnc2N2CN=C3C(=O)N=C(N)N=C32)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)CCCO)C3
InChIInChI=1S/C32H35N7O10/c1-4-47-29(44)26-18(13-41)16(6-9-38-10-8-34-31(38)39-15-35-22-27(39)36-30(33)37-28(22)43)21-24(46-3)17-12-20(32(2,45)7-5-11-40)48-23(17)19(14-42)25(21)49-26/h6,8,10,13,20,40,42,45H,4-5,7,9,11-12,14-15H2,1-3H3,(H2,33,37,43)/t20-,32+/m0/s1
InChIKeyBFNKEQKUVUYKTH-MQFAKOPTSA-N
XLogP0.17
TPSA232.98 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.67
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze ethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-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-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The IUPAC name of ethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163120145) is ethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.
What is the SMILES notation for ethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The canonical SMILES for ethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C(C=O)C(=CCn2ccnc2N2CN=C3C(=O)N=C(N)N=C32)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)CCCO)C3.
What is the InChIKey of ethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The InChIKey is BFNKEQKUVUYKTH-MQFAKOPTSA-N. The full InChI is InChI=1S/C32H35N7O10/c1-4-47-29(44)26-18(13-41)16(6-9-38-10-8-34-31(38)39-15-35-22-27(39)36-30(33)37-28(22)43)21-24(46-3)17-12-20(32(2,45)7-5-11-40)48-23(17)19(14-42)25(21)49-26/h6,8,10,13,20,40,42,45H,4-5,7,9,11-12,14-15H2,1-3H3,(H2,33,37,43)/t20-,32+/m0/s1.
What are the key properties of ethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
ethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 677.67 g/mol, XLogP of 0.17, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(2R)-2,5-dihydroxypentan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163120145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).