(1S,4S,5S,7R)-5-chloro-7-[[6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]methyl]bicyclo[2.2.1]heptan-2-ol

C22H26ClN5O2 — CID 161095720

IUPAC(1S,4S,5S,7R)-5-chloro-7-[[6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]methyl]bicyclo[2.2.1]heptan-2-ol
SMILESOC[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2C[C@H]1[C@@H]2CC(O)[C@H]1C[C@@H]2Cl
InChIInChI=1S/C22H26ClN5O2/c23-18-7-16-17(15(18)8-19(16)30)9-28-12-26-20-21(24-11-25-22(20)28)27-14(10-29)6-13-4-2-1-3-5-13/h1-5,11-12,14-19,29-30H,6-10H2,(H,24,25,27)/t14-,15+,16+,17+,18+,19?/m1/s1
InChIKeyUHTNPSGCAWDJAF-AQYUYFFZSA-N
MW427.94 g/mol
LogP2.47
Rot. Bonds7

About (1S,4S,5S,7R)-5-chloro-7-[[6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]methyl]bicyclo[2.2.1]heptan-2-ol

(1S,4S,5S,7R)-5-chloro-7-[[6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]methyl]bicyclo[2.2.1]heptan-2-ol (PubChem CID 161095720) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is (1S,4S,5S,7R)-5-chloro-7-[[6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]methyl]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,4S,5S,7R)-5-chloro-7-[[6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]methyl]bicyclo[2.2.1]heptan-2-ol
PubChem CID161095720
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC Name(1S,4S,5S,7R)-5-chloro-7-[[6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]methyl]bicyclo[2.2.1]heptan-2-ol
SMILESOC[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2C[C@H]1[C@@H]2CC(O)[C@H]1C[C@@H]2Cl
InChIInChI=1S/C22H26ClN5O2/c23-18-7-16-17(15(18)8-19(16)30)9-28-12-26-20-21(24-11-25-22(20)28)27-14(10-29)6-13-4-2-1-3-5-13/h1-5,11-12,14-19,29-30H,6-10H2,(H,24,25,27)/t14-,15+,16+,17+,18+,19?/m1/s1
InChIKeyUHTNPSGCAWDJAF-AQYUYFFZSA-N
XLogP2.47
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1S,4S,5S,7R)-5-chloro-7-[[6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]methyl]bicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

9-benzyl-N-cyclopropylpurin-6-amine
CID 14022446
2-[(5-ethyl-6-hydrazinylpyrimidin-4-yl)amino]-3-phenylpropan-1-ol
CID 80907050
N-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 90761245
N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 86632435
2-[(3-chloro-2-pyridinyl)amino]-3-phenylpropan-1-ol
CID 63261066
(1R,2S,3R,5R)-3-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-[4-(hydroxymethyl)-2H-imidazol-2-yl]cyclopentane-1,2-diol
CID 59496968
2-[(5-aminopyrimidin-4-yl)amino]-3-phenylpropan-1-ol
CID 79916251
1-(9-benzylpurin-6-yl)-2-phenylethanol
CID 175378937
9-phenyl-N-[(2R)-1-phenylpropan-2-yl]purin-6-amine
CID 15693953
(2S)-2-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropan-1-ol
CID 140546721
(3R,4S,5R)-5-(hydroxymethyl)-2-methyl-2-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 46873930
[(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 87240109

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,7R)-5-chloro-7-[[6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]methyl]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,4S,5S,7R)-5-chloro-7-[[6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]methyl]bicyclo[2.2.1]heptan-2-ol (CID 161095720) is (1S,4S,5S,7R)-5-chloro-7-[[6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]methyl]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,4S,5S,7R)-5-chloro-7-[[6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]methyl]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,4S,5S,7R)-5-chloro-7-[[6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]methyl]bicyclo[2.2.1]heptan-2-ol is OC[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2C[C@H]1[C@@H]2CC(O)[C@H]1C[C@@H]2Cl.
What is the InChIKey of (1S,4S,5S,7R)-5-chloro-7-[[6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]methyl]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is UHTNPSGCAWDJAF-AQYUYFFZSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c23-18-7-16-17(15(18)8-19(16)30)9-28-12-26-20-21(24-11-25-22(20)28)27-14(10-29)6-13-4-2-1-3-5-13/h1-5,11-12,14-19,29-30H,6-10H2,(H,24,25,27)/t14-,15+,16+,17+,18+,19?/m1/s1.
What are the key properties of (1S,4S,5S,7R)-5-chloro-7-[[6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]methyl]bicyclo[2.2.1]heptan-2-ol?
(1S,4S,5S,7R)-5-chloro-7-[[6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]methyl]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 427.94 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,7R)-5-chloro-7-[[6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]methyl]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 161095720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).