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

C22H26N6O7 — CID 46874314

IUPACethyl 2-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)Cc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H26N6O7/c1-2-34-16(31)8-23-15(30)7-12-3-5-13(6-4-12)27-20-17-21(25-10-24-20)28(11-26-17)22-19(33)18(32)14(9-29)35-22/h3-6,10-11,14,18-19,22,29,32-33H,2,7-9H2,1H3,(H,23,30)(H,24,25,27)/t14-,18-,19-,22?/m1/s1
InChIKeyHJUPYJIJBHZBNW-IBBXYBPXSA-N
MW486.49 g/mol
LogP-0.60
Rot. Bonds9

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

ethyl 2-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]acetate (PubChem CID 46874314) has the molecular formula C22H26N6O7 and a molecular weight of 486.49 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]acetate
PubChem CID46874314
Molecular FormulaC22H26N6O7
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Nameethyl 2-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)Cc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H26N6O7/c1-2-34-16(31)8-23-15(30)7-12-3-5-13(6-4-12)27-20-17-21(25-10-24-20)28(11-26-17)22-19(33)18(32)14(9-29)35-22/h3-6,10-11,14,18-19,22,29,32-33H,2,7-9H2,1H3,(H,23,30)(H,24,25,27)/t14-,18-,19-,22?/m1/s1
InChIKeyHJUPYJIJBHZBNW-IBBXYBPXSA-N
XLogP-0.60
TPSA180.95 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]acetate (CID 46874314) is ethyl 2-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)Cc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of ethyl 2-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]acetate?
The InChIKey is HJUPYJIJBHZBNW-IBBXYBPXSA-N. The full InChI is InChI=1S/C22H26N6O7/c1-2-34-16(31)8-23-15(30)7-12-3-5-13(6-4-12)27-20-17-21(25-10-24-20)28(11-26-17)22-19(33)18(32)14(9-29)35-22/h3-6,10-11,14,18-19,22,29,32-33H,2,7-9H2,1H3,(H,23,30)(H,24,25,27)/t14-,18-,19-,22?/m1/s1.
What are the key properties of ethyl 2-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]acetate?
ethyl 2-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]acetate has a molecular weight of 486.49 g/mol, XLogP of -0.60, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]acetate is sourced from PubChem (CID 46874314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).