(2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C12H15FN4O4 — CID 90191232

IUPAC(2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1cc(F)c2c(N)ncnc21
InChIInChI=1S/C12H15FN4O4/c1-12(20)8(19)6(3-18)21-11(12)17-2-5(13)7-9(14)15-4-16-10(7)17/h2,4,6,8,11,18-20H,3H2,1H3,(H2,14,15,16)/t6-,8?,11-,12-/m1/s1
InChIKeyYOAGQSGRMBEQCY-RILGXWJNSA-N
MW298.27 g/mol
LogP-0.85
Rot. Bonds2

About (2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

(2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 90191232) has the molecular formula C12H15FN4O4 and a molecular weight of 298.27 g/mol. Its IUPAC name is (2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID90191232
Molecular FormulaC12H15FN4O4
Molecular Weight298.27 g/mol
Exact Mass298.11
IUPAC Name(2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1cc(F)c2c(N)ncnc21
InChIInChI=1S/C12H15FN4O4/c1-12(20)8(19)6(3-18)21-11(12)17-2-5(13)7-9(14)15-4-16-10(7)17/h2,4,6,8,11,18-20H,3H2,1H3,(H2,14,15,16)/t6-,8?,11-,12-/m1/s1
InChIKeyYOAGQSGRMBEQCY-RILGXWJNSA-N
XLogP-0.85
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 73009197
(2R,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 70837581
(2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 173482500
(4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 71178652
4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 58645414
2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58777209
(2R,3R,4R,5R)-2-(4-amino-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46185996
(3R)-2-[4-amino-5-(hydroxyiminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162302728
(3R)-2-[4-amino-5-[(E)-hydrazinylidenemethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58763896
4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide
CID 159093789
(2R,3R,4R,5R)-2-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 15956205
N-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]formamide
CID 88577211

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 90191232) is (2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1cc(F)c2c(N)ncnc21.
What is the InChIKey of (2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is YOAGQSGRMBEQCY-RILGXWJNSA-N. The full InChI is InChI=1S/C12H15FN4O4/c1-12(20)8(19)6(3-18)21-11(12)17-2-5(13)7-9(14)15-4-16-10(7)17/h2,4,6,8,11,18-20H,3H2,1H3,(H2,14,15,16)/t6-,8?,11-,12-/m1/s1.
What are the key properties of (2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
(2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 298.27 g/mol, XLogP of -0.85, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 90191232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).