[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane

C13H19BrN4O2 — CID 145263983

IUPAC[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane
SMILESCC.Nc1ncnc2c1c(Br)cn2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C11H13BrN4O2.C2H6/c12-7-3-16(8-2-1-6(4-17)18-8)11-9(7)10(13)14-5-15-11;1-2/h3,5-6,8,17H,1-2,4H2,(H2,13,14,15);1-2H3/t6-,8+;/m0./s1
InChIKeyGCWHLKFOPVXZPM-QDOHZIMISA-N
MW343.23 g/mol
LogP2.47
Rot. Bonds2

About [(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane

[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane (PubChem CID 145263983) has the molecular formula C13H19BrN4O2 and a molecular weight of 343.23 g/mol. Its IUPAC name is [(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane.

Molecular Properties

Compound Name[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane
PubChem CID145263983
Molecular FormulaC13H19BrN4O2
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC Name[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane
SMILESCC.Nc1ncnc2c1c(Br)cn2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C11H13BrN4O2.C2H6/c12-7-3-16(8-2-1-6(4-17)18-8)11-9(7)10(13)14-5-15-11;1-2/h3,5-6,8,17H,1-2,4H2,(H2,13,14,15);1-2H3/t6-,8+;/m0./s1
InChIKeyGCWHLKFOPVXZPM-QDOHZIMISA-N
XLogP2.47
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane with MolForge

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Related Compounds

[5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
CID 142559953
[5-[4-amino-5-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methanol
CID 142559976
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
acetylene;[5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;methanol
CID 165130368
(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 155745123
5-bromo-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 164579497
1-[3-[[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 166956355
4-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126561931
6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione
CID 14889121
4-amino-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 71158798
[(2S,5R)-5-(6-hydrazinylpurin-9-yl)oxolan-2-yl]methanol
CID 135258315
4-amino-5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethane
CID 160959975

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane?
The IUPAC name of [(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane (CID 145263983) is [(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane.
What is the SMILES notation for [(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane?
The canonical SMILES for [(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane is CC.Nc1ncnc2c1c(Br)cn2[C@H]1CC[C@@H](CO)O1.
What is the InChIKey of [(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane?
The InChIKey is GCWHLKFOPVXZPM-QDOHZIMISA-N. The full InChI is InChI=1S/C11H13BrN4O2.C2H6/c12-7-3-16(8-2-1-6(4-17)18-8)11-9(7)10(13)14-5-15-11;1-2/h3,5-6,8,17H,1-2,4H2,(H2,13,14,15);1-2H3/t6-,8+;/m0./s1.
What are the key properties of [(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane?
[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane has a molecular weight of 343.23 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane is sourced from PubChem (CID 145263983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).