5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde

C12H13BrN4O3 — CID 123814597

IUPAC5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde
SMILESNc1ncnc2c1c(Br)cn2C1CCC(C=O)(CO)O1
InChIInChI=1S/C12H13BrN4O3/c13-7-3-17(11-9(7)10(14)15-6-16-11)8-1-2-12(4-18,5-19)20-8/h3-4,6,8,19H,1-2,5H2,(H2,14,15,16)
InChIKeyAXPLRRFMGOSCHL-UHFFFAOYSA-N
MW341.17 g/mol
LogP1.01
Rot. Bonds3

About 5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde

5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde (PubChem CID 123814597) has the molecular formula C12H13BrN4O3 and a molecular weight of 341.17 g/mol. Its IUPAC name is 5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde
PubChem CID123814597
Molecular FormulaC12H13BrN4O3
Molecular Weight341.17 g/mol
Exact Mass340.02
IUPAC Name5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde
SMILESNc1ncnc2c1c(Br)cn2C1CCC(C=O)(CO)O1
InChIInChI=1S/C12H13BrN4O3/c13-7-3-17(11-9(7)10(14)15-6-16-11)8-1-2-12(4-18,5-19)20-8/h3-4,6,8,19H,1-2,5H2,(H2,14,15,16)
InChIKeyAXPLRRFMGOSCHL-UHFFFAOYSA-N
XLogP1.01
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Bromotubercidin
CID 97186
5-Bromo-7-(2-C-methyl-b-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 3011899
2-(4-Amino-5-bromo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-methyl-tetrahydro-furan-3,4-diol
CID 10664090
(2R,3S,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 164611877
(2S,3S,4R,5R)-2-(4-Amino-5-bromo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
CID 44362550
(2R,3S,4R,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 164616469
(2S,3S,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 168270288
(2S,3S,4R,5R)-2-(4-Amino-5-bromo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-methyl-tetrahydro-furan-3,4-diol
CID 11142059
(2R,3R,4R,5S)-5-(4-amino-5-bromo-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyl-tetrahydrofuran-3-ol
CID 49856591
(2R,3R,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyltetrahydrofuran-3-ol
CID 57392930
(2R,3S,5R)-5-(4-amino-5-bromo-pyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 15612841
5-Bromo-1,7-dihydro-7-|A-D-ribofuranosyl-4Hpyrrolo[2,3-d]pyrimidin-4-oneoxime
CID 21818173

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde?
The IUPAC name of 5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde (CID 123814597) is 5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde.
What is the SMILES notation for 5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde?
The canonical SMILES for 5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde is Nc1ncnc2c1c(Br)cn2C1CCC(C=O)(CO)O1.
What is the InChIKey of 5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde?
The InChIKey is AXPLRRFMGOSCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O3/c13-7-3-17(11-9(7)10(14)15-6-16-11)8-1-2-12(4-18,5-19)20-8/h3-4,6,8,19H,1-2,5H2,(H2,14,15,16).
What are the key properties of 5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde?
5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde has a molecular weight of 341.17 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde is sourced from PubChem (CID 123814597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).