(2R,3R,4S,5R)-2-[4-amino-6-(6-chlorobenzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H16ClN7O4 — CID 132820038

IUPAC(2R,3R,4S,5R)-2-[4-amino-6-(6-chlorobenzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1cc(-n1nnc3ccc(Cl)cc31)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H16ClN7O4/c18-7-1-2-9-10(3-7)25(23-22-9)12-4-8-15(19)20-6-21-16(8)24(12)17-14(28)13(27)11(5-26)29-17/h1-4,6,11,13-14,17,26-28H,5H2,(H2,19,20,21)/t11-,13-,14-,17-/m1/s1
InChIKeyNOPFKKBYCXIGGY-LSCFUAHRSA-N
MW417.81 g/mol
LogP0.01
Rot. Bonds3

About (2R,3R,4S,5R)-2-[4-amino-6-(6-chlorobenzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[4-amino-6-(6-chlorobenzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 132820038) has the molecular formula C17H16ClN7O4 and a molecular weight of 417.81 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-amino-6-(6-chlorobenzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-amino-6-(6-chlorobenzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID132820038
Molecular FormulaC17H16ClN7O4
Molecular Weight417.81 g/mol
Exact Mass417.10
IUPAC Name(2R,3R,4S,5R)-2-[4-amino-6-(6-chlorobenzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1cc(-n1nnc3ccc(Cl)cc31)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H16ClN7O4/c18-7-1-2-9-10(3-7)25(23-22-9)12-4-8-15(19)20-6-21-16(8)24(12)17-14(28)13(27)11(5-26)29-17/h1-4,6,11,13-14,17,26-28H,5H2,(H2,19,20,21)/t11-,13-,14-,17-/m1/s1
InChIKeyNOPFKKBYCXIGGY-LSCFUAHRSA-N
XLogP0.01
TPSA157.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.81
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-[4-amino-6-(6-chlorobenzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[4-amino-6-(benzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 132820036
(2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 142808625
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
(2R,3R,4S,5R)-2-[4-amino-5-(4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155529143
(2R,3R,4S,5S)-2-[6-amino-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163072364
(2S,3R,4S,5S)-2-[6-amino-8-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 51443521
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 139600941
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(3R,4S,5R)-2-(4,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 118636138
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-amino-6-(6-chlorobenzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-amino-6-(6-chlorobenzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 132820038) is (2R,3R,4S,5R)-2-[4-amino-6-(6-chlorobenzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-amino-6-(6-chlorobenzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-amino-6-(6-chlorobenzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1cc(-n1nnc3ccc(Cl)cc31)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-amino-6-(6-chlorobenzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is NOPFKKBYCXIGGY-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H16ClN7O4/c18-7-1-2-9-10(3-7)25(23-22-9)12-4-8-15(19)20-6-21-16(8)24(12)17-14(28)13(27)11(5-26)29-17/h1-4,6,11,13-14,17,26-28H,5H2,(H2,19,20,21)/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-amino-6-(6-chlorobenzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-amino-6-(6-chlorobenzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 417.81 g/mol, XLogP of 0.01, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-amino-6-(6-chlorobenzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 132820038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).