(2R,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol

C11H13BrN4O3 — CID 15612841

IUPAC(2R,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1c(Br)cn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C11H13BrN4O3/c12-5-2-16(8-1-6(18)7(3-17)19-8)11-9(5)10(13)14-4-15-11/h2,4,6-8,17-18H,1,3H2,(H2,13,14,15)/t6-,7+,8+/m0/s1
InChIKeyGZZBXQYIRLWALA-XLPZGREQSA-N
MW329.15 g/mol
LogP0.42
Rot. Bonds2

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

(2R,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 15612841) has the molecular formula C11H13BrN4O3 and a molecular weight of 329.15 g/mol. Its IUPAC name is (2R,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID15612841
Molecular FormulaC11H13BrN4O3
Molecular Weight329.15 g/mol
Exact Mass328.02
IUPAC Name(2R,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1c(Br)cn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C11H13BrN4O3/c12-5-2-16(8-1-6(18)7(3-17)19-8)11-9(5)10(13)14-4-15-11/h2,4,6-8,17-18H,1,3H2,(H2,13,14,15)/t6-,7+,8+/m0/s1
InChIKeyGZZBXQYIRLWALA-XLPZGREQSA-N
XLogP0.42
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 15612841) is (2R,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c1c(Br)cn2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is GZZBXQYIRLWALA-XLPZGREQSA-N. The full InChI is InChI=1S/C11H13BrN4O3/c12-5-2-16(8-1-6(18)7(3-17)19-8)11-9(5)10(13)14-4-15-11/h2,4,6-8,17-18H,1,3H2,(H2,13,14,15)/t6-,7+,8+/m0/s1.
What are the key properties of (2R,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 329.15 g/mol, XLogP of 0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 15612841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).