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

C33H37N7O8 — CID 163156000

IUPACethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=CC(=CCn2ccnc2N2CN=C3C(=O)N=C(N)N=C32)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)C1CCCC1)C3
InChIInChI=1S/C33H37N7O8/c1-4-46-30(43)21-13-17(9-11-39-12-10-35-32(39)40-16-36-24-28(40)37-31(34)38-29(24)42)23-26(45-3)19-14-22(33(2,44)18-7-5-6-8-18)48-25(19)20(15-41)27(23)47-21/h9-10,12-13,18,22,41,44H,4-8,11,14-16H2,1-3H3,(H2,34,38,42)/t22-,33-/m0/s1
InChIKeyPCVNLWAQTRRTEL-KATKFWMUSA-N
MW659.70 g/mol
LogP2.02
Rot. Bonds9

About ethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-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-[(1S)-1-cyclopentyl-1-hydroxyethyl]-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163156000) has the molecular formula C33H37N7O8 and a molecular weight of 659.70 g/mol. Its IUPAC name is ethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-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-[(1S)-1-cyclopentyl-1-hydroxyethyl]-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID163156000
Molecular FormulaC33H37N7O8
Molecular Weight659.70 g/mol
Exact Mass659.27
IUPAC Nameethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=CC(=CCn2ccnc2N2CN=C3C(=O)N=C(N)N=C32)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)C1CCCC1)C3
InChIInChI=1S/C33H37N7O8/c1-4-46-30(43)21-13-17(9-11-39-12-10-35-32(39)40-16-36-24-28(40)37-31(34)38-29(24)42)23-26(45-3)19-14-22(33(2,44)18-7-5-6-8-18)48-25(19)20(15-41)27(23)47-21/h9-10,12-13,18,22,41,44H,4-8,11,14-16H2,1-3H3,(H2,34,38,42)/t22-,33-/m0/s1
InChIKeyPCVNLWAQTRRTEL-KATKFWMUSA-N
XLogP2.02
TPSA195.68 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.70
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze ethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate 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 ethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-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-[(1S)-1-cyclopentyl-1-hydroxyethyl]-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163156000) is ethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-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-[(1S)-1-cyclopentyl-1-hydroxyethyl]-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-[(1S)-1-cyclopentyl-1-hydroxyethyl]-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=CC(=CCn2ccnc2N2CN=C3C(=O)N=C(N)N=C32)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)C1CCCC1)C3.
What is the InChIKey of ethyl (2S)-5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)imidazol-1-yl]ethylidene]-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The InChIKey is PCVNLWAQTRRTEL-KATKFWMUSA-N. The full InChI is InChI=1S/C33H37N7O8/c1-4-46-30(43)21-13-17(9-11-39-12-10-35-32(39)40-16-36-24-28(40)37-31(34)38-29(24)42)23-26(45-3)19-14-22(33(2,44)18-7-5-6-8-18)48-25(19)20(15-41)27(23)47-21/h9-10,12-13,18,22,41,44H,4-8,11,14-16H2,1-3H3,(H2,34,38,42)/t22-,33-/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-[(1S)-1-cyclopentyl-1-hydroxyethyl]-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-[(1S)-1-cyclopentyl-1-hydroxyethyl]-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 659.70 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 14 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-[(1S)-1-cyclopentyl-1-hydroxyethyl]-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163156000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).