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

C17H17N7O4 — CID 132820036

IUPAC(2R,3R,4S,5R)-2-[4-amino-6-(benzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1cc(-n1nnc3ccccc31)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17N7O4/c18-15-8-5-12(24-10-4-2-1-3-9(10)21-22-24)23(16(8)20-7-19-15)17-14(27)13(26)11(6-25)28-17/h1-5,7,11,13-14,17,25-27H,6H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1
InChIKeyZHOWGUQFMSGEMM-LSCFUAHRSA-N
MW383.37 g/mol
LogP-0.64
Rot. Bonds3

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

(2R,3R,4S,5R)-2-[4-amino-6-(benzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 132820036) has the molecular formula C17H17N7O4 and a molecular weight of 383.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-amino-6-(benzotriazol-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-(benzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID132820036
Molecular FormulaC17H17N7O4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC Name(2R,3R,4S,5R)-2-[4-amino-6-(benzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1cc(-n1nnc3ccccc31)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17N7O4/c18-15-8-5-12(24-10-4-2-1-3-9(10)21-22-24)23(16(8)20-7-19-15)17-14(27)13(26)11(6-25)28-17/h1-5,7,11,13-14,17,25-27H,6H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1
InChIKeyZHOWGUQFMSGEMM-LSCFUAHRSA-N
XLogP-0.64
TPSA157.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-[4-amino-6-(benzotriazol-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-(6-chlorobenzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 132820038
(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
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3R,4S,5R)-2-(4-amino-6-thiophen-2-ylpyrimido[4,5-b]indol-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71770929
(2R,3R,4S,5R)-2-(6-amino-8-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14702123
(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57098518
2-[6-amino-8-(2-phenylethenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 74033344
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(2S,3R,4S,5R)-2-[6-amino-8-[2-(quinolin-4-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163077533
(3R,4S,5R)-2-(4,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 118636138
4-amino-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-thiophen-2-ylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 57397866

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-amino-6-(benzotriazol-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-(benzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 132820036) is (2R,3R,4S,5R)-2-[4-amino-6-(benzotriazol-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-(benzotriazol-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-(benzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1cc(-n1nnc3ccccc31)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-(benzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ZHOWGUQFMSGEMM-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H17N7O4/c18-15-8-5-12(24-10-4-2-1-3-9(10)21-22-24)23(16(8)20-7-19-15)17-14(27)13(26)11(6-25)28-17/h1-5,7,11,13-14,17,25-27H,6H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-amino-6-(benzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-amino-6-(benzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 383.37 g/mol, XLogP of -0.64, 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-(benzotriazol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 132820036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).