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

C12H13BrClN3O2 — CID 89207093

IUPAC[(2S,4S,5R)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methanol
SMILESC[C@H]1C[C@@H](CO)O[C@H]1n1cc(Br)c2c(Cl)ncnc21
InChIInChI=1S/C12H13BrClN3O2/c1-6-2-7(4-18)19-12(6)17-3-8(13)9-10(14)15-5-16-11(9)17/h3,5-7,12,18H,2,4H2,1H3/t6-,7-,12+/m0/s1
InChIKeyJKFCEHXNTLWTRH-DJOAAKCGSA-N
MW346.61 g/mol
LogP2.76
Rot. Bonds2

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

[(2S,4S,5R)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methanol (PubChem CID 89207093) has the molecular formula C12H13BrClN3O2 and a molecular weight of 346.61 g/mol. Its IUPAC name is [(2S,4S,5R)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S,5R)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methanol
PubChem CID89207093
Molecular FormulaC12H13BrClN3O2
Molecular Weight346.61 g/mol
Exact Mass344.99
IUPAC Name[(2S,4S,5R)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methanol
SMILESC[C@H]1C[C@@H](CO)O[C@H]1n1cc(Br)c2c(Cl)ncnc21
InChIInChI=1S/C12H13BrClN3O2/c1-6-2-7(4-18)19-12(6)17-3-8(13)9-10(14)15-5-16-11(9)17/h3,5-7,12,18H,2,4H2,1H3/t6-,7-,12+/m0/s1
InChIKeyJKFCEHXNTLWTRH-DJOAAKCGSA-N
XLogP2.76
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methanol?
The IUPAC name of [(2S,4S,5R)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methanol (CID 89207093) is [(2S,4S,5R)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methanol.
What is the SMILES notation for [(2S,4S,5R)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methanol?
The canonical SMILES for [(2S,4S,5R)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methanol is C[C@H]1C[C@@H](CO)O[C@H]1n1cc(Br)c2c(Cl)ncnc21.
What is the InChIKey of [(2S,4S,5R)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methanol?
The InChIKey is JKFCEHXNTLWTRH-DJOAAKCGSA-N. The full InChI is InChI=1S/C12H13BrClN3O2/c1-6-2-7(4-18)19-12(6)17-3-8(13)9-10(14)15-5-16-11(9)17/h3,5-7,12,18H,2,4H2,1H3/t6-,7-,12+/m0/s1.
What are the key properties of [(2S,4S,5R)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methanol?
[(2S,4S,5R)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methanol has a molecular weight of 346.61 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methanol is sourced from PubChem (CID 89207093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).