(2S)-3-[6-[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]propane-1,2-diol

C16H22N6O2 — CID 166322344

IUPAC(2S)-3-[6-[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]propane-1,2-diol
SMILESOC[C@@H](O)Cn1cnc2c(N3C[C@@H]4C[C@H]3CN4C3CC3)ncnc21
InChIInChI=1S/C16H22N6O2/c23-7-13(24)6-20-9-19-14-15(20)17-8-18-16(14)22-5-11-3-12(22)4-21(11)10-1-2-10/h8-13,23-24H,1-7H2/t11-,12-,13-/m0/s1
InChIKeyIYRKNLNCLCBUGR-AVGNSLFASA-N
MW330.39 g/mol
LogP-0.40
Rot. Bonds5

About (2S)-3-[6-[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]propane-1,2-diol

(2S)-3-[6-[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]propane-1,2-diol (PubChem CID 166322344) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (2S)-3-[6-[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[6-[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]propane-1,2-diol
PubChem CID166322344
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name(2S)-3-[6-[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]propane-1,2-diol
SMILESOC[C@@H](O)Cn1cnc2c(N3C[C@@H]4C[C@H]3CN4C3CC3)ncnc21
InChIInChI=1S/C16H22N6O2/c23-7-13(24)6-20-9-19-14-15(20)17-8-18-16(14)22-5-11-3-12(22)4-21(11)10-1-2-10/h8-13,23-24H,1-7H2/t11-,12-,13-/m0/s1
InChIKeyIYRKNLNCLCBUGR-AVGNSLFASA-N
XLogP-0.40
TPSA90.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[6-[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]propane-1,2-diol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-[6-(3-propan-2-ylpyrrolidin-1-yl)purin-9-yl]propane-1,2-diol
CID 167819885
(2S)-3-[6-(6-oxa-2-azaspiro[4.5]decan-2-yl)purin-9-yl]propane-1,2-diol
CID 167899959
(2S)-3-[6-[methyl(2-methylpentyl)amino]purin-9-yl]propane-1,2-diol
CID 166322354
[(2S,4S)-1-(9-ethylpurin-6-yl)-4-fluoropyrrolidin-2-yl]methanol
CID 128979586
6-[(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-9-ethylpurine
CID 124872852
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[6-(1,2,4-triazol-1-yl)purin-9-yl]propan-2-ol
CID 10368535
(3R,4S)-5-(6-aminopurin-9-yl)-2-methylidenepentane-1,3,4-triol
CID 10706793
[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid
CID 146313430
6-(2,4-diethylpiperazin-1-yl)-9-ethylpurine
CID 126818343
1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloropurin-9-yl)propan-2-ol
CID 10434515
2-methyl-3-[6-(3-quinazolin-4-ylpyrrolidin-1-yl)purin-9-yl]propan-1-ol
CID 167880070
4-(aminomethyl)-1-[9-(2-hydroxyethyl)purin-6-yl]pyrrolidin-2-one
CID 168661063

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[6-[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]propane-1,2-diol (CID 166322344) is (2S)-3-[6-[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[6-[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[6-[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]propane-1,2-diol is OC[C@@H](O)Cn1cnc2c(N3C[C@@H]4C[C@H]3CN4C3CC3)ncnc21.
What is the InChIKey of (2S)-3-[6-[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]propane-1,2-diol?
The InChIKey is IYRKNLNCLCBUGR-AVGNSLFASA-N. The full InChI is InChI=1S/C16H22N6O2/c23-7-13(24)6-20-9-19-14-15(20)17-8-18-16(14)22-5-11-3-12(22)4-21(11)10-1-2-10/h8-13,23-24H,1-7H2/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-3-[6-[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]propane-1,2-diol?
(2S)-3-[6-[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]propane-1,2-diol has a molecular weight of 330.39 g/mol, XLogP of -0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[6-[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]propane-1,2-diol is sourced from PubChem (CID 166322344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).