(1S,6R,10R,11R)-10-[(6-chloropurin-9-yl)methyl]-3,3,11-trimethyl-2,4,7-trioxatricyclo[4.3.2.01,5]undecan-11-ol

C17H21ClN4O4 — CID 23244897

IUPAC(1S,6R,10R,11R)-10-[(6-chloropurin-9-yl)methyl]-3,3,11-trimethyl-2,4,7-trioxatricyclo[4.3.2.01,5]undecan-11-ol
SMILESCC1(C)OC2[C@H]3OCC[C@]2(O1)[C@H](Cn1cnc2c(Cl)ncnc21)[C@@]3(C)O
InChIInChI=1S/C17H21ClN4O4/c1-15(2)25-12-11-16(3,23)9(17(12,26-15)4-5-24-11)6-22-8-21-10-13(18)19-7-20-14(10)22/h7-9,11-12,23H,4-6H2,1-3H3/t9-,11-,12?,16-,17+/m1/s1
InChIKeySXNYEYKSMZEFLT-MHNKLHPVSA-N
MW380.83 g/mol
LogP1.54
Rot. Bonds2

About (1S,6R,10R,11R)-10-[(6-chloropurin-9-yl)methyl]-3,3,11-trimethyl-2,4,7-trioxatricyclo[4.3.2.01,5]undecan-11-ol

(1S,6R,10R,11R)-10-[(6-chloropurin-9-yl)methyl]-3,3,11-trimethyl-2,4,7-trioxatricyclo[4.3.2.01,5]undecan-11-ol (PubChem CID 23244897) has the molecular formula C17H21ClN4O4 and a molecular weight of 380.83 g/mol. Its IUPAC name is (1S,6R,10R,11R)-10-[(6-chloropurin-9-yl)methyl]-3,3,11-trimethyl-2,4,7-trioxatricyclo[4.3.2.01,5]undecan-11-ol.

Molecular Properties

Compound Name(1S,6R,10R,11R)-10-[(6-chloropurin-9-yl)methyl]-3,3,11-trimethyl-2,4,7-trioxatricyclo[4.3.2.01,5]undecan-11-ol
PubChem CID23244897
Molecular FormulaC17H21ClN4O4
Molecular Weight380.83 g/mol
Exact Mass380.13
IUPAC Name(1S,6R,10R,11R)-10-[(6-chloropurin-9-yl)methyl]-3,3,11-trimethyl-2,4,7-trioxatricyclo[4.3.2.01,5]undecan-11-ol
SMILESCC1(C)OC2[C@H]3OCC[C@]2(O1)[C@H](Cn1cnc2c(Cl)ncnc21)[C@@]3(C)O
InChIInChI=1S/C17H21ClN4O4/c1-15(2)25-12-11-16(3,23)9(17(12,26-15)4-5-24-11)6-22-8-21-10-13(18)19-7-20-14(10)22/h7-9,11-12,23H,4-6H2,1-3H3/t9-,11-,12?,16-,17+/m1/s1
InChIKeySXNYEYKSMZEFLT-MHNKLHPVSA-N
XLogP1.54
TPSA91.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,6R,10R,11R)-10-[(6-chloropurin-9-yl)methyl]-3,3,11-trimethyl-2,4,7-trioxatricyclo[4.3.2.01,5]undecan-11-ol with MolForge

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Related Compounds

(3aS,4R,6S,6aR)-4-(6-chloropurin-9-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol
CID 11416097
[(1S,2R)-2-[(6-chloropurin-9-yl)methyl]cyclopentyl]methanol
CID 15450648
5-[(6-chloropurin-9-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
CID 45102743
9-[(6-chloropurin-9-yl)methyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-ol
CID 25121590
6-chloro-9-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]purine
CID 87770231
(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
(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 122362415
N-(4-chlorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine
CID 155799203
(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
9-(oxiran-2-ylmethyl)-6-(1,2,4-triazol-1-yl)purine
CID 10105826
tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 22309587
[[(2S,4R,5S)-4-chloro-5-[(6-chloropurin-9-yl)methyl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 144853859

Frequently Asked Questions

What is the IUPAC name of (1S,6R,10R,11R)-10-[(6-chloropurin-9-yl)methyl]-3,3,11-trimethyl-2,4,7-trioxatricyclo[4.3.2.01,5]undecan-11-ol?
The IUPAC name of (1S,6R,10R,11R)-10-[(6-chloropurin-9-yl)methyl]-3,3,11-trimethyl-2,4,7-trioxatricyclo[4.3.2.01,5]undecan-11-ol (CID 23244897) is (1S,6R,10R,11R)-10-[(6-chloropurin-9-yl)methyl]-3,3,11-trimethyl-2,4,7-trioxatricyclo[4.3.2.01,5]undecan-11-ol.
What is the SMILES notation for (1S,6R,10R,11R)-10-[(6-chloropurin-9-yl)methyl]-3,3,11-trimethyl-2,4,7-trioxatricyclo[4.3.2.01,5]undecan-11-ol?
The canonical SMILES for (1S,6R,10R,11R)-10-[(6-chloropurin-9-yl)methyl]-3,3,11-trimethyl-2,4,7-trioxatricyclo[4.3.2.01,5]undecan-11-ol is CC1(C)OC2[C@H]3OCC[C@]2(O1)[C@H](Cn1cnc2c(Cl)ncnc21)[C@@]3(C)O.
What is the InChIKey of (1S,6R,10R,11R)-10-[(6-chloropurin-9-yl)methyl]-3,3,11-trimethyl-2,4,7-trioxatricyclo[4.3.2.01,5]undecan-11-ol?
The InChIKey is SXNYEYKSMZEFLT-MHNKLHPVSA-N. The full InChI is InChI=1S/C17H21ClN4O4/c1-15(2)25-12-11-16(3,23)9(17(12,26-15)4-5-24-11)6-22-8-21-10-13(18)19-7-20-14(10)22/h7-9,11-12,23H,4-6H2,1-3H3/t9-,11-,12?,16-,17+/m1/s1.
What are the key properties of (1S,6R,10R,11R)-10-[(6-chloropurin-9-yl)methyl]-3,3,11-trimethyl-2,4,7-trioxatricyclo[4.3.2.01,5]undecan-11-ol?
(1S,6R,10R,11R)-10-[(6-chloropurin-9-yl)methyl]-3,3,11-trimethyl-2,4,7-trioxatricyclo[4.3.2.01,5]undecan-11-ol has a molecular weight of 380.83 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,10R,11R)-10-[(6-chloropurin-9-yl)methyl]-3,3,11-trimethyl-2,4,7-trioxatricyclo[4.3.2.01,5]undecan-11-ol is sourced from PubChem (CID 23244897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).