[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate

C20H22N6O6 — CID 153282915

IUPAC[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3cccnc3)c3cnc(N)nc32)O1
InChIInChI=1S/C20H22N6O6/c1-11(27)30-10-14-6-16(31-12(2)28)18(32-14)26-17-15(8-23-19(21)24-17)25(20(26)29)9-13-4-3-5-22-7-13/h3-5,7-8,14,16,18H,6,9-10H2,1-2H3,(H2,21,23,24)/t14-,16+,18+/m0/s1
InChIKeyLVIAWBYNNVQWEG-YXJHDRRASA-N
MW442.43 g/mol
LogP0.40
Rot. Bonds6

About [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate

[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 153282915) has the molecular formula C20H22N6O6 and a molecular weight of 442.43 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID153282915
Molecular FormulaC20H22N6O6
Molecular Weight442.43 g/mol
Exact Mass442.16
IUPAC Name[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3cccnc3)c3cnc(N)nc32)O1
InChIInChI=1S/C20H22N6O6/c1-11(27)30-10-14-6-16(31-12(2)28)18(32-14)26-17-15(8-23-19(21)24-17)25(20(26)29)9-13-4-3-5-22-7-13/h3-5,7-8,14,16,18H,6,9-10H2,1-2H3,(H2,21,23,24)/t14-,16+,18+/m0/s1
InChIKeyLVIAWBYNNVQWEG-YXJHDRRASA-N
XLogP0.40
TPSA153.45 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 50.40
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-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate (CID 153282915) is [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(Cc3cccnc3)c3cnc(N)nc32)O1.
What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is LVIAWBYNNVQWEG-YXJHDRRASA-N. The full InChI is InChI=1S/C20H22N6O6/c1-11(27)30-10-14-6-16(31-12(2)28)18(32-14)26-17-15(8-23-19(21)24-17)25(20(26)29)9-13-4-3-5-22-7-13/h3-5,7-8,14,16,18H,6,9-10H2,1-2H3,(H2,21,23,24)/t14-,16+,18+/m0/s1.
What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate?
[(2S,4R,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 442.43 g/mol, XLogP of 0.40, 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-8-oxo-7-(pyridin-3-ylmethyl)purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 153282915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).