(2R,3R,4S,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol

C11H11BrClN3O3 — CID 10641488

IUPAC(2R,3R,4S,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cc(Br)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H11BrClN3O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3/t4-,7-,8-,11-/m1/s1
InChIKeyDFNJWJLLEXCFOV-TZQXKBMNSA-N
MW348.58 g/mol
LogP1.49
Rot. Bonds1

About (2R,3R,4S,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol

(2R,3R,4S,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol (PubChem CID 10641488) has the molecular formula C11H11BrClN3O3 and a molecular weight of 348.58 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol
PubChem CID10641488
Molecular FormulaC11H11BrClN3O3
Molecular Weight348.58 g/mol
Exact Mass346.97
IUPAC Name(2R,3R,4S,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cc(Br)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H11BrClN3O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3/t4-,7-,8-,11-/m1/s1
InChIKeyDFNJWJLLEXCFOV-TZQXKBMNSA-N
XLogP1.49
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol (CID 10641488) is (2R,3R,4S,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol is C[C@H]1O[C@@H](n2cc(Br)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol?
The InChIKey is DFNJWJLLEXCFOV-TZQXKBMNSA-N. The full InChI is InChI=1S/C11H11BrClN3O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3/t4-,7-,8-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol has a molecular weight of 348.58 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol is sourced from PubChem (CID 10641488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).