(2S,3S)-3-naphthalen-1-yl-3-(6-piperidin-1-ylpurin-9-yl)propane-1,2-diol

C23H25N5O2 — CID 163895651

IUPAC(2S,3S)-3-naphthalen-1-yl-3-(6-piperidin-1-ylpurin-9-yl)propane-1,2-diol
SMILESOC[C@@H](O)[C@H](c1cccc2ccccc12)n1cnc2c(N3CCCCC3)ncnc21
InChIInChI=1S/C23H25N5O2/c29-13-19(30)21(18-10-6-8-16-7-2-3-9-17(16)18)28-15-26-20-22(24-14-25-23(20)28)27-11-4-1-5-12-27/h2-3,6-10,14-15,19,21,29-30H,1,4-5,11-13H2/t19-,21+/m1/s1
InChIKeyQFJBXVZMWQDION-CTNGQTDRSA-N
MW403.49 g/mol
LogP2.91
Rot. Bonds5

About (2S,3S)-3-naphthalen-1-yl-3-(6-piperidin-1-ylpurin-9-yl)propane-1,2-diol

(2S,3S)-3-naphthalen-1-yl-3-(6-piperidin-1-ylpurin-9-yl)propane-1,2-diol (PubChem CID 163895651) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (2S,3S)-3-naphthalen-1-yl-3-(6-piperidin-1-ylpurin-9-yl)propane-1,2-diol.

Molecular Properties

Compound Name(2S,3S)-3-naphthalen-1-yl-3-(6-piperidin-1-ylpurin-9-yl)propane-1,2-diol
PubChem CID163895651
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name(2S,3S)-3-naphthalen-1-yl-3-(6-piperidin-1-ylpurin-9-yl)propane-1,2-diol
SMILESOC[C@@H](O)[C@H](c1cccc2ccccc12)n1cnc2c(N3CCCCC3)ncnc21
InChIInChI=1S/C23H25N5O2/c29-13-19(30)21(18-10-6-8-16-7-2-3-9-17(16)18)28-15-26-20-22(24-14-25-23(20)28)27-11-4-1-5-12-27/h2-3,6-10,14-15,19,21,29-30H,1,4-5,11-13H2/t19-,21+/m1/s1
InChIKeyQFJBXVZMWQDION-CTNGQTDRSA-N
XLogP2.91
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-naphthalen-1-yl-3-(6-piperidin-1-ylpurin-9-yl)propane-1,2-diol?
The IUPAC name of (2S,3S)-3-naphthalen-1-yl-3-(6-piperidin-1-ylpurin-9-yl)propane-1,2-diol (CID 163895651) is (2S,3S)-3-naphthalen-1-yl-3-(6-piperidin-1-ylpurin-9-yl)propane-1,2-diol.
What is the SMILES notation for (2S,3S)-3-naphthalen-1-yl-3-(6-piperidin-1-ylpurin-9-yl)propane-1,2-diol?
The canonical SMILES for (2S,3S)-3-naphthalen-1-yl-3-(6-piperidin-1-ylpurin-9-yl)propane-1,2-diol is OC[C@@H](O)[C@H](c1cccc2ccccc12)n1cnc2c(N3CCCCC3)ncnc21.
What is the InChIKey of (2S,3S)-3-naphthalen-1-yl-3-(6-piperidin-1-ylpurin-9-yl)propane-1,2-diol?
The InChIKey is QFJBXVZMWQDION-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H25N5O2/c29-13-19(30)21(18-10-6-8-16-7-2-3-9-17(16)18)28-15-26-20-22(24-14-25-23(20)28)27-11-4-1-5-12-27/h2-3,6-10,14-15,19,21,29-30H,1,4-5,11-13H2/t19-,21+/m1/s1.
What are the key properties of (2S,3S)-3-naphthalen-1-yl-3-(6-piperidin-1-ylpurin-9-yl)propane-1,2-diol?
(2S,3S)-3-naphthalen-1-yl-3-(6-piperidin-1-ylpurin-9-yl)propane-1,2-diol has a molecular weight of 403.49 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-naphthalen-1-yl-3-(6-piperidin-1-ylpurin-9-yl)propane-1,2-diol is sourced from PubChem (CID 163895651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).