[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate

C22H22N6O6 — CID 175100178

IUPAC[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate
SMILESCCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3cccc(C#N)c3)c3cnc(N)nc32)O1
InChIInChI=1S/C22H22N6O6/c1-3-17(30)33-18-8-16(32-12(2)29)20(34-18)28-19-15(10-25-21(24)26-19)27(22(28)31)11-14-6-4-5-13(7-14)9-23/h4-7,10,16,18,20H,3,8,11H2,1-2H3,(H2,24,25,26)/t16-,18-,20-/m1/s1
InChIKeyQQHYJLWZENLPMJ-YVWKXTFCSA-N
MW466.45 g/mol
LogP1.23
Rot. Bonds6

About [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate

[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate (PubChem CID 175100178) has the molecular formula C22H22N6O6 and a molecular weight of 466.45 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate
PubChem CID175100178
Molecular FormulaC22H22N6O6
Molecular Weight466.45 g/mol
Exact Mass466.16
IUPAC Name[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate
SMILESCCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3cccc(C#N)c3)c3cnc(N)nc32)O1
InChIInChI=1S/C22H22N6O6/c1-3-17(30)33-18-8-16(32-12(2)29)20(34-18)28-19-15(10-25-21(24)26-19)27(22(28)31)11-14-6-4-5-13(7-14)9-23/h4-7,10,16,18,20H,3,8,11H2,1-2H3,(H2,24,25,26)/t16-,18-,20-/m1/s1
InChIKeyQQHYJLWZENLPMJ-YVWKXTFCSA-N
XLogP1.23
TPSA164.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate?
The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate (CID 175100178) is [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate.
What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate?
The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate is CCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3cccc(C#N)c3)c3cnc(N)nc32)O1.
What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate?
The InChIKey is QQHYJLWZENLPMJ-YVWKXTFCSA-N. The full InChI is InChI=1S/C22H22N6O6/c1-3-17(30)33-18-8-16(32-12(2)29)20(34-18)28-19-15(10-25-21(24)26-19)27(22(28)31)11-14-6-4-5-13(7-14)9-23/h4-7,10,16,18,20H,3,8,11H2,1-2H3,(H2,24,25,26)/t16-,18-,20-/m1/s1.
What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate?
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate has a molecular weight of 466.45 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]oxolan-2-yl] propanoate is sourced from PubChem (CID 175100178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).