(1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol

C13H15ClN4O4 — CID 22876977

IUPAC(1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol
SMILESCC1(C)[C@]2(O)[C@H](n3cnc4c(Cl)ncnc43)O[C@H](CO)[C@]12O
InChIInChI=1S/C13H15ClN4O4/c1-11(2)12(20)6(3-19)22-10(13(11,12)21)18-5-17-7-8(14)15-4-16-9(7)18/h4-6,10,19-21H,3H2,1-2H3/t6-,10-,12+,13-/m1/s1
InChIKeyNISYMQHYUNQLGI-GDQJLZBOSA-N
MW326.74 g/mol
LogP-0.13
Rot. Bonds2

About (1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol

(1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol (PubChem CID 22876977) has the molecular formula C13H15ClN4O4 and a molecular weight of 326.74 g/mol. Its IUPAC name is (1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol.

Molecular Properties

Compound Name(1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol
PubChem CID22876977
Molecular FormulaC13H15ClN4O4
Molecular Weight326.74 g/mol
Exact Mass326.08
IUPAC Name(1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol
SMILESCC1(C)[C@]2(O)[C@H](n3cnc4c(Cl)ncnc43)O[C@H](CO)[C@]12O
InChIInChI=1S/C13H15ClN4O4/c1-11(2)12(20)6(3-19)22-10(13(11,12)21)18-5-17-7-8(14)15-4-16-9(7)18/h4-6,10,19-21H,3H2,1-2H3/t6-,10-,12+,13-/m1/s1
InChIKeyNISYMQHYUNQLGI-GDQJLZBOSA-N
XLogP-0.13
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol with MolForge

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Related Compounds

(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 122362415
(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162030901
[4-(6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 21145902
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 146193214
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
[(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol
CID 53375978
(2R,3S,4R,5S)-5-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)-3,4-dimethyloxolan-3-ol
CID 68982747
(2R,3S,4S,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolane-3-carbonitrile
CID 90207216
1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
CID 87734767
(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10517505

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol?
The IUPAC name of (1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol (CID 22876977) is (1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol.
What is the SMILES notation for (1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol?
The canonical SMILES for (1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol is CC1(C)[C@]2(O)[C@H](n3cnc4c(Cl)ncnc43)O[C@H](CO)[C@]12O.
What is the InChIKey of (1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol?
The InChIKey is NISYMQHYUNQLGI-GDQJLZBOSA-N. The full InChI is InChI=1S/C13H15ClN4O4/c1-11(2)12(20)6(3-19)22-10(13(11,12)21)18-5-17-7-8(14)15-4-16-9(7)18/h4-6,10,19-21H,3H2,1-2H3/t6-,10-,12+,13-/m1/s1.
What are the key properties of (1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol?
(1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol has a molecular weight of 326.74 g/mol, XLogP of -0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol is sourced from PubChem (CID 22876977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).