(2R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(deuteriomethyl)oxolan-3-ol;tritiooxymethane

C17H19N7O4 — CID 159604733

IUPAC(2R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(deuteriomethyl)oxolan-3-ol;tritiooxymethane
SMILES[2H]C[C@H]1O[C@@H](n2cnc3c(On4nnc5ccccc54)ncnc32)CC1O.[3H]OC
InChIInChI=1S/C16H15N7O3.CH4O/c1-9-12(24)6-13(25-9)22-8-19-14-15(22)17-7-18-16(14)26-23-11-5-3-2-4-10(11)20-21-23;1-2/h2-5,7-9,12-13,24H,6H2,1H3;2H,1H3/t9-,12?,13-;/m1./s1/i1D;2T
InChIKeyMLXZJNRDQDJOMD-WUGQUOFJSA-N
MW388.40 g/mol
LogP0.69
Rot. Bonds4

About (2R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(deuteriomethyl)oxolan-3-ol;tritiooxymethane

(2R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(deuteriomethyl)oxolan-3-ol;tritiooxymethane (PubChem CID 159604733) has the molecular formula C17H19N7O4 and a molecular weight of 388.40 g/mol. Its IUPAC name is (2R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(deuteriomethyl)oxolan-3-ol;tritiooxymethane.

Molecular Properties

Compound Name(2R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(deuteriomethyl)oxolan-3-ol;tritiooxymethane
PubChem CID159604733
Molecular FormulaC17H19N7O4
Molecular Weight388.40 g/mol
Exact Mass388.16
IUPAC Name(2R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(deuteriomethyl)oxolan-3-ol;tritiooxymethane
SMILES[2H]C[C@H]1O[C@@H](n2cnc3c(On4nnc5ccccc54)ncnc32)CC1O.[3H]OC
InChIInChI=1S/C16H15N7O3.CH4O/c1-9-12(24)6-13(25-9)22-8-19-14-15(22)17-7-18-16(14)26-23-11-5-3-2-4-10(11)20-21-23;1-2/h2-5,7-9,12-13,24H,6H2,1H3;2H,1H3/t9-,12?,13-;/m1./s1/i1D;2T
InChIKeyMLXZJNRDQDJOMD-WUGQUOFJSA-N
XLogP0.69
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.40
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 86643433
(2R,3R,4R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 135306153
9H-fluoren-9-ylmethyl N-[9-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]purin-6-yl]carbamate
CID 87103623
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
[(2R,3S,5R)-5-[2-(benzotriazol-1-yloxy)-6-phenylmethoxypurin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane
CID 135015558
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)oxolan-3-ol
CID 14803552
[(2R,3S,5R)-5-[6-(benzotriazol-1-yl)purin-9-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane
CID 24805985
(2R,3S,4S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4-diol
CID 46181793
3-[[(2R,5R)-2-(deuteriomethyl)-5-(6-phenoxypurin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88553014
N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140564436
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(deuteriomethyl)oxolan-3-ol;tritiooxymethane?
The IUPAC name of (2R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(deuteriomethyl)oxolan-3-ol;tritiooxymethane (CID 159604733) is (2R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(deuteriomethyl)oxolan-3-ol;tritiooxymethane.
What is the SMILES notation for (2R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(deuteriomethyl)oxolan-3-ol;tritiooxymethane?
The canonical SMILES for (2R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(deuteriomethyl)oxolan-3-ol;tritiooxymethane is [2H]C[C@H]1O[C@@H](n2cnc3c(On4nnc5ccccc54)ncnc32)CC1O.[3H]OC.
What is the InChIKey of (2R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(deuteriomethyl)oxolan-3-ol;tritiooxymethane?
The InChIKey is MLXZJNRDQDJOMD-WUGQUOFJSA-N. The full InChI is InChI=1S/C16H15N7O3.CH4O/c1-9-12(24)6-13(25-9)22-8-19-14-15(22)17-7-18-16(14)26-23-11-5-3-2-4-10(11)20-21-23;1-2/h2-5,7-9,12-13,24H,6H2,1H3;2H,1H3/t9-,12?,13-;/m1./s1/i1D;2T.
What are the key properties of (2R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(deuteriomethyl)oxolan-3-ol;tritiooxymethane?
(2R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(deuteriomethyl)oxolan-3-ol;tritiooxymethane has a molecular weight of 388.40 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(deuteriomethyl)oxolan-3-ol;tritiooxymethane is sourced from PubChem (CID 159604733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).