(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;azane;N-[3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane

C26H33F2N13O7 — CID 159973703

IUPAC(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;azane;N-[3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane
SMILESC.N.Nc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F.O=C(Nc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F)c1ccccc1
InChIInChI=1S/C16H15FN6O4.C9H11FN6O3.CH4.H3N/c17-10-12(25)9(6-24)27-16(10)23-14-11(21-22-23)13(18-7-19-14)20-15(26)8-4-2-1-3-5-8;10-4-6(18)3(1-17)19-9(4)16-8-5(14-15-16)7(11)12-2-13-8;;/h1-5,7,9-10,12,16,24-25H,6H2,(H,18,19,20,26);2-4,6,9,17-18H,1H2,(H2,11,12,13);1H4;1H3/t9-,10+,12-,16-;3-,4+,6-,9-;;/m11../s1
InChIKeyYFUMJDBXPFXPGZ-AJQFNZELSA-N
MW677.63 g/mol
LogP-0.75
Rot. Bonds6

About (2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;azane;N-[3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane

(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;azane;N-[3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane (PubChem CID 159973703) has the molecular formula C26H33F2N13O7 and a molecular weight of 677.63 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;azane;N-[3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;azane;N-[3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane
PubChem CID159973703
Molecular FormulaC26H33F2N13O7
Molecular Weight677.63 g/mol
Exact Mass677.26
IUPAC Name(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;azane;N-[3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane
SMILESC.N.Nc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F.O=C(Nc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F)c1ccccc1
InChIInChI=1S/C16H15FN6O4.C9H11FN6O3.CH4.H3N/c17-10-12(25)9(6-24)27-16(10)23-14-11(21-22-23)13(18-7-19-14)20-15(26)8-4-2-1-3-5-8;10-4-6(18)3(1-17)19-9(4)16-8-5(14-15-16)7(11)12-2-13-8;;/h1-5,7,9-10,12,16,24-25H,6H2,(H,18,19,20,26);2-4,6,9,17-18H,1H2,(H2,11,12,13);1H4;1H3/t9-,10+,12-,16-;3-,4+,6-,9-;;/m11../s1
InChIKeyYFUMJDBXPFXPGZ-AJQFNZELSA-N
XLogP-0.75
TPSA302.48 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.63
LogP ≤ 5-0.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze (2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;azane;N-[3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane with MolForge

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Related Compounds

N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
N-[3-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide
CID 135312780
[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate;[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] phenyl carbonate;methane
CID 158486264
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid
CID 91182958
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
CID 161305232
CID 161305232
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876
N-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide
CID 74948506

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;azane;N-[3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane?
The IUPAC name of (2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;azane;N-[3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane (CID 159973703) is (2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;azane;N-[3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane.
What is the SMILES notation for (2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;azane;N-[3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane?
The canonical SMILES for (2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;azane;N-[3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane is C.N.Nc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F.O=C(Nc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F)c1ccccc1.
What is the InChIKey of (2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;azane;N-[3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane?
The InChIKey is YFUMJDBXPFXPGZ-AJQFNZELSA-N. The full InChI is InChI=1S/C16H15FN6O4.C9H11FN6O3.CH4.H3N/c17-10-12(25)9(6-24)27-16(10)23-14-11(21-22-23)13(18-7-19-14)20-15(26)8-4-2-1-3-5-8;10-4-6(18)3(1-17)19-9(4)16-8-5(14-15-16)7(11)12-2-13-8;;/h1-5,7,9-10,12,16,24-25H,6H2,(H,18,19,20,26);2-4,6,9,17-18H,1H2,(H2,11,12,13);1H4;1H3/t9-,10+,12-,16-;3-,4+,6-,9-;;/m11../s1.
What are the key properties of (2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;azane;N-[3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane?
(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;azane;N-[3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane has a molecular weight of 677.63 g/mol, XLogP of -0.75, 6 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;azane;N-[3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane is sourced from PubChem (CID 159973703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).