(5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)oxolan-2-one

C25H21ClN4O4 — CID 177384003

IUPAC(5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)oxolan-2-one
SMILESO=C1O/C(=C/Cn2cnc3ncnc(Cl)c32)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C25H21ClN4O4/c26-23-20-24(28-15-27-23)29-16-30(20)12-11-19-21(32-13-17-7-3-1-4-8-17)22(25(31)34-19)33-14-18-9-5-2-6-10-18/h1-11,15-16,21-22H,12-14H2/b19-11+
InChIKeyNXBYXXICYNHTQK-YBFXNURJSA-N
MW476.92 g/mol
LogP4.09
Rot. Bonds8

About (5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)oxolan-2-one

(5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)oxolan-2-one (PubChem CID 177384003) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is (5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)oxolan-2-one.

Molecular Properties

Compound Name(5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)oxolan-2-one
PubChem CID177384003
Molecular FormulaC25H21ClN4O4
Molecular Weight476.92 g/mol
Exact Mass476.13
IUPAC Name(5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)oxolan-2-one
SMILESO=C1O/C(=C/Cn2cnc3ncnc(Cl)c32)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C25H21ClN4O4/c26-23-20-24(28-15-27-23)29-16-30(20)12-11-19-21(32-13-17-7-3-1-4-8-17)22(25(31)34-19)33-14-18-9-5-2-6-10-18/h1-11,15-16,21-22H,12-14H2/b19-11+
InChIKeyNXBYXXICYNHTQK-YBFXNURJSA-N
XLogP4.09
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one
CID 10552497
(5Z)-3,4-bis(phenylmethoxy)-5-[2-(6-pyrrol-1-ylpurin-9-yl)ethylidene]oxolan-2-one
CID 100980520
(4S,5E)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethylidene)oxolan-2-one
CID 163586459
6-chloro-7-phenylpurine
CID 132587997
3,5-bis[(2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)furan-2-ylidene]ethyl]pyrrolo[3,2-d]pyrimidin-4-one
CID 122193267
(5Z)-5-[2-(7-bromoimidazo[4,5-c]pyridin-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one
CID 122193265
6-chloro-7-[(2S,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine
CID 10792021
3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840
(3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-phenylmethoxyoxolan-2-one
CID 139605652
(4S,5R)-4-phenyl-2-phenylmethoxy-5-(2,2,2-trichloroethoxymethoxy)-4,5-dihydro-1,3-oxazin-6-one
CID 59033475
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
(2R,6R,7S)-2,6,7-tris(phenylmethoxy)-4-oxaspiro[2.4]heptan-5-one
CID 153209161

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)oxolan-2-one?
The IUPAC name of (5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)oxolan-2-one (CID 177384003) is (5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)oxolan-2-one.
What is the SMILES notation for (5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)oxolan-2-one?
The canonical SMILES for (5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)oxolan-2-one is O=C1O/C(=C/Cn2cnc3ncnc(Cl)c32)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)oxolan-2-one?
The InChIKey is NXBYXXICYNHTQK-YBFXNURJSA-N. The full InChI is InChI=1S/C25H21ClN4O4/c26-23-20-24(28-15-27-23)29-16-30(20)12-11-19-21(32-13-17-7-3-1-4-8-17)22(25(31)34-19)33-14-18-9-5-2-6-10-18/h1-11,15-16,21-22H,12-14H2/b19-11+.
What are the key properties of (5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)oxolan-2-one?
(5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)oxolan-2-one has a molecular weight of 476.92 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)oxolan-2-one is sourced from PubChem (CID 177384003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).