ethyl 2-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]acetate

C22H28N6O6 — CID 15690131

IUPACethyl 2-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(CCNc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIInChI=1S/C22H28N6O6/c1-2-33-15(30)9-13-5-3-12(4-6-13)7-8-24-22-26-19(23)16-20(27-22)28(11-25-16)21-18(32)17(31)14(10-29)34-21/h3-6,11,14,17-18,21,29,31-32H,2,7-10H2,1H3,(H3,23,24,26,27)/t14-,17-,18-,21-/m1/s1
InChIKeyLGZFNHNHZLUIIO-HAXDFEGKSA-N
MW472.50 g/mol
LogP-0.22
Rot. Bonds9

About ethyl 2-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]acetate

ethyl 2-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]acetate (PubChem CID 15690131) has the molecular formula C22H28N6O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is ethyl 2-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]acetate
PubChem CID15690131
Molecular FormulaC22H28N6O6
Molecular Weight472.50 g/mol
Exact Mass472.21
IUPAC Nameethyl 2-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(CCNc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIInChI=1S/C22H28N6O6/c1-2-33-15(30)9-13-5-3-12(4-6-13)7-8-24-22-26-19(23)16-20(27-22)28(11-25-16)21-18(32)17(31)14(10-29)34-21/h3-6,11,14,17-18,21,29,31-32H,2,7-10H2,1H3,(H3,23,24,26,27)/t14-,17-,18-,21-/m1/s1
InChIKeyLGZFNHNHZLUIIO-HAXDFEGKSA-N
XLogP-0.22
TPSA177.87 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]acetate (CID 15690131) is ethyl 2-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]acetate is CCOC(=O)Cc1ccc(CCNc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1.
What is the InChIKey of ethyl 2-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]acetate?
The InChIKey is LGZFNHNHZLUIIO-HAXDFEGKSA-N. The full InChI is InChI=1S/C22H28N6O6/c1-2-33-15(30)9-13-5-3-12(4-6-13)7-8-24-22-26-19(23)16-20(27-22)28(11-25-16)21-18(32)17(31)14(10-29)34-21/h3-6,11,14,17-18,21,29,31-32H,2,7-10H2,1H3,(H3,23,24,26,27)/t14-,17-,18-,21-/m1/s1.
What are the key properties of ethyl 2-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]acetate?
ethyl 2-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]acetate has a molecular weight of 472.50 g/mol, XLogP of -0.22, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]acetate is sourced from PubChem (CID 15690131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).