[(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol

C18H16ClN5O2 — CID 24854057

IUPAC[(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol
SMILESOC[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)[C@@H]2C(c3ccccc3)=NO[C@H]12
InChIInChI=1S/C18H16ClN5O2/c19-17-15-18(21-8-20-17)24(9-22-15)12-6-11(7-25)16-13(12)14(23-26-16)10-4-2-1-3-5-10/h1-5,8-9,11-13,16,25H,6-7H2/t11-,12-,13-,16-/m1/s1
InChIKeyWJURDDDTACZPPM-BRXULGCHSA-N
MW369.81 g/mol
LogP2.45
Rot. Bonds3

About [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol

[(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol (PubChem CID 24854057) has the molecular formula C18H16ClN5O2 and a molecular weight of 369.81 g/mol. Its IUPAC name is [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol
PubChem CID24854057
Molecular FormulaC18H16ClN5O2
Molecular Weight369.81 g/mol
Exact Mass369.10
IUPAC Name[(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol
SMILESOC[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)[C@@H]2C(c3ccccc3)=NO[C@H]12
InChIInChI=1S/C18H16ClN5O2/c19-17-15-18(21-8-20-17)24(9-22-15)12-6-11(7-25)16-13(12)14(23-26-16)10-4-2-1-3-5-10/h1-5,8-9,11-13,16,25H,6-7H2/t11-,12-,13-,16-/m1/s1
InChIKeyWJURDDDTACZPPM-BRXULGCHSA-N
XLogP2.45
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol with MolForge

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Related Compounds

(3aR,4R,7S,7aS)-4-[6-(methylamino)purin-9-yl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-7-ol
CID 24756300
[(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol
CID 102386839
(4R)-4-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol
CID 87802918
6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine
CID 42612545
(1R,2R,3S,5S)-2-(6-chloropurin-9-yl)-3,5-bis(hydroxymethyl)cyclopentan-1-ol
CID 101423148
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
[4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 10105922
[(1R,2R,4S,5S)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 101208456
[(2R,3S)-2-(6-chloropurin-9-yl)thiolan-3-yl]methanol
CID 10468389
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-bis(phenylmethoxy)cyclopentyl]methanol
CID 10433651
[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methanol
CID 10562568

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol?
The IUPAC name of [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol (CID 24854057) is [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol.
What is the SMILES notation for [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol?
The canonical SMILES for [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol is OC[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)[C@@H]2C(c3ccccc3)=NO[C@H]12.
What is the InChIKey of [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol?
The InChIKey is WJURDDDTACZPPM-BRXULGCHSA-N. The full InChI is InChI=1S/C18H16ClN5O2/c19-17-15-18(21-8-20-17)24(9-22-15)12-6-11(7-25)16-13(12)14(23-26-16)10-4-2-1-3-5-10/h1-5,8-9,11-13,16,25H,6-7H2/t11-,12-,13-,16-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol?
[(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol has a molecular weight of 369.81 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol is sourced from PubChem (CID 24854057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).