6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine

C11H13ClN4O2 — CID 150598800

IUPAC6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine
SMILES[2H][C@@H]1[C@H]([2H])[C@H](n2cnc3c(Cl)ncnc32)O[C@H]1COC
InChIInChI=1S/C11H13ClN4O2/c1-17-4-7-2-3-8(18-7)16-6-15-9-10(12)13-5-14-11(9)16/h5-8H,2-4H2,1H3/t7-,8-/m1/s1/i2D,3D/t2-,3+,7-,8-
InChIKeyIRKTWESSGVIJEB-XWJDMDFYSA-N
MW270.72 g/mol
LogP1.80
Rot. Bonds3

About 6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine

6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine (PubChem CID 150598800) has the molecular formula C11H13ClN4O2 and a molecular weight of 270.72 g/mol. Its IUPAC name is 6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine.

Molecular Properties

Compound Name6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine
PubChem CID150598800
Molecular FormulaC11H13ClN4O2
Molecular Weight270.72 g/mol
Exact Mass270.09
IUPAC Name6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine
SMILES[2H][C@@H]1[C@H]([2H])[C@H](n2cnc3c(Cl)ncnc32)O[C@H]1COC
InChIInChI=1S/C11H13ClN4O2/c1-17-4-7-2-3-8(18-7)16-6-15-9-10(12)13-5-14-11(9)16/h5-8H,2-4H2,1H3/t7-,8-/m1/s1/i2D,3D/t2-,3+,7-,8-
InChIKeyIRKTWESSGVIJEB-XWJDMDFYSA-N
XLogP1.80
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine with MolForge

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Related Compounds

[(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate
CID 91374069
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine
CID 142875087
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile
CID 142057191
[4-(6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 21145902
[(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 11326379
6-chloro-9-[(2R,5R)-5-ethyl-3-fluorooxolan-2-yl]purine
CID 59964788
ethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate
CID 22857236
6-chloro-9-[(2R,4S,5R,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-2-yl]purine
CID 89338423
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959
9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136592210

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine?
The IUPAC name of 6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine (CID 150598800) is 6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine.
What is the SMILES notation for 6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine?
The canonical SMILES for 6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine is [2H][C@@H]1[C@H]([2H])[C@H](n2cnc3c(Cl)ncnc32)O[C@H]1COC.
What is the InChIKey of 6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine?
The InChIKey is IRKTWESSGVIJEB-XWJDMDFYSA-N. The full InChI is InChI=1S/C11H13ClN4O2/c1-17-4-7-2-3-8(18-7)16-6-15-9-10(12)13-5-14-11(9)16/h5-8H,2-4H2,1H3/t7-,8-/m1/s1/i2D,3D/t2-,3+,7-,8-.
What are the key properties of 6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine?
6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine has a molecular weight of 270.72 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine is sourced from PubChem (CID 150598800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).