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

C9H11FN6O4 — CID 54041813

IUPAC(2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(F)nc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H11FN6O4/c10-9-12-6(11)3-7(13-9)16(15-14-3)8-5(19)4(18)2(1-17)20-8/h2,4-5,8,17-19H,1H2,(H2,11,12,13)/t2-,4-,5-,8-/m1/s1
InChIKeyLMWRHMSUPRXTCT-UMMCILCDSA-N
MW286.22 g/mol
LogP-2.45
Rot. Bonds2

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

(2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 54041813) has the molecular formula C9H11FN6O4 and a molecular weight of 286.22 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID54041813
Molecular FormulaC9H11FN6O4
Molecular Weight286.22 g/mol
Exact Mass286.08
IUPAC Name(2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(F)nc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H11FN6O4/c10-9-12-6(11)3-7(13-9)16(15-14-3)8-5(19)4(18)2(1-17)20-8/h2,4-5,8,17-19H,1H2,(H2,11,12,13)/t2-,4-,5-,8-/m1/s1
InChIKeyLMWRHMSUPRXTCT-UMMCILCDSA-N
XLogP-2.45
TPSA152.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 5-2.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673514
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513
(2R,3S,5R)-5-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 90663654
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 175069794
(2R,3R)-2-(4-aminotriazolo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 21157911
3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136772740
(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58233823
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(2,6,8-trifluoropurin-9-yl)oxolane-3,4-diol
CID 135258242
(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid
CID 174676571

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 54041813) is (2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(F)nc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is LMWRHMSUPRXTCT-UMMCILCDSA-N. The full InChI is InChI=1S/C9H11FN6O4/c10-9-12-6(11)3-7(13-9)16(15-14-3)8-5(19)4(18)2(1-17)20-8/h2,4-5,8,17-19H,1H2,(H2,11,12,13)/t2-,4-,5-,8-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 286.22 g/mol, XLogP of -2.45, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 54041813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).