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

C11H11BrN4O4 — CID 90868067

IUPAC5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbaldehyde
SMILESNc1ncnc2c1c(Br)cn2C1OC(C=O)C(O)C1O
InChIInChI=1S/C11H11BrN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1-3,5,7-8,11,18-19H,(H2,13,14,15)
InChIKeyAXOOGUGNIYXNTL-UHFFFAOYSA-N
MW343.14 g/mol
LogP-0.41
Rot. Bonds2

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

5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbaldehyde (PubChem CID 90868067) has the molecular formula C11H11BrN4O4 and a molecular weight of 343.14 g/mol. Its IUPAC name is 5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbaldehyde
PubChem CID90868067
Molecular FormulaC11H11BrN4O4
Molecular Weight343.14 g/mol
Exact Mass342.00
IUPAC Name5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbaldehyde
SMILESNc1ncnc2c1c(Br)cn2C1OC(C=O)C(O)C1O
InChIInChI=1S/C11H11BrN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1-3,5,7-8,11,18-19H,(H2,13,14,15)
InChIKeyAXOOGUGNIYXNTL-UHFFFAOYSA-N
XLogP-0.41
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.14
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbaldehyde?
The IUPAC name of 5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbaldehyde (CID 90868067) is 5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbaldehyde.
What is the SMILES notation for 5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbaldehyde?
The canonical SMILES for 5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbaldehyde is Nc1ncnc2c1c(Br)cn2C1OC(C=O)C(O)C1O.
What is the InChIKey of 5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbaldehyde?
The InChIKey is AXOOGUGNIYXNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1-3,5,7-8,11,18-19H,(H2,13,14,15).
What are the key properties of 5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbaldehyde?
5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbaldehyde has a molecular weight of 343.14 g/mol, XLogP of -0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbaldehyde is sourced from PubChem (CID 90868067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).