2-[9-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]purin-6-yl]-1,3-dihydroisoindol-5-ol

C20H21N5O2 — CID 167888524

IUPAC2-[9-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]purin-6-yl]-1,3-dihydroisoindol-5-ol
SMILESOc1ccc2c(c1)CN(c1ncnc3c1ncn3[C@H]1[C@@H](O)[C@H]3CCC[C@H]31)C2
InChIInChI=1S/C20H21N5O2/c26-13-5-4-11-7-24(8-12(11)6-13)19-16-20(22-9-21-19)25(10-23-16)17-14-2-1-3-15(14)18(17)27/h4-6,9-10,14-15,17-18,26-27H,1-3,7-8H2/t14-,15+,17-,18+/m1/s1
InChIKeyKQFWIMPKMUUMEO-ATLSCFEFSA-N
MW363.42 g/mol
LogP2.38
Rot. Bonds2

About 2-[9-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]purin-6-yl]-1,3-dihydroisoindol-5-ol

2-[9-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]purin-6-yl]-1,3-dihydroisoindol-5-ol (PubChem CID 167888524) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[9-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]purin-6-yl]-1,3-dihydroisoindol-5-ol.

Molecular Properties

Compound Name2-[9-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]purin-6-yl]-1,3-dihydroisoindol-5-ol
PubChem CID167888524
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name2-[9-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]purin-6-yl]-1,3-dihydroisoindol-5-ol
SMILESOc1ccc2c(c1)CN(c1ncnc3c1ncn3[C@H]1[C@@H](O)[C@H]3CCC[C@H]31)C2
InChIInChI=1S/C20H21N5O2/c26-13-5-4-11-7-24(8-12(11)6-13)19-16-20(22-9-21-19)25(10-23-16)17-14-2-1-3-15(14)18(17)27/h4-6,9-10,14-15,17-18,26-27H,1-3,7-8H2/t14-,15+,17-,18+/m1/s1
InChIKeyKQFWIMPKMUUMEO-ATLSCFEFSA-N
XLogP2.38
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]purin-6-yl]-1,3-dihydroisoindol-5-ol?
The IUPAC name of 2-[9-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]purin-6-yl]-1,3-dihydroisoindol-5-ol (CID 167888524) is 2-[9-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]purin-6-yl]-1,3-dihydroisoindol-5-ol.
What is the SMILES notation for 2-[9-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]purin-6-yl]-1,3-dihydroisoindol-5-ol?
The canonical SMILES for 2-[9-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]purin-6-yl]-1,3-dihydroisoindol-5-ol is Oc1ccc2c(c1)CN(c1ncnc3c1ncn3[C@H]1[C@@H](O)[C@H]3CCC[C@H]31)C2.
What is the InChIKey of 2-[9-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]purin-6-yl]-1,3-dihydroisoindol-5-ol?
The InChIKey is KQFWIMPKMUUMEO-ATLSCFEFSA-N. The full InChI is InChI=1S/C20H21N5O2/c26-13-5-4-11-7-24(8-12(11)6-13)19-16-20(22-9-21-19)25(10-23-16)17-14-2-1-3-15(14)18(17)27/h4-6,9-10,14-15,17-18,26-27H,1-3,7-8H2/t14-,15+,17-,18+/m1/s1.
What are the key properties of 2-[9-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]purin-6-yl]-1,3-dihydroisoindol-5-ol?
2-[9-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]purin-6-yl]-1,3-dihydroisoindol-5-ol has a molecular weight of 363.42 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]purin-6-yl]-1,3-dihydroisoindol-5-ol is sourced from PubChem (CID 167888524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).