5-bromo-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C11H12BrN3O4 — CID 138579626

IUPAC5-bromo-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(Br)cn2[C@@H]1O[C@H](CO)C[C@H]1O
InChIInChI=1S/C11H12BrN3O4/c12-6-2-15(9-8(6)10(18)14-4-13-9)11-7(17)1-5(3-16)19-11/h2,4-5,7,11,16-17H,1,3H2,(H,13,14,18)/t5-,7+,11+/m0/s1
InChIKeyYCINQJLFHYBMFQ-AODONOJDSA-N
MW330.14 g/mol
LogP0.13
Rot. Bonds2

About 5-bromo-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

5-bromo-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138579626) has the molecular formula C11H12BrN3O4 and a molecular weight of 330.14 g/mol. Its IUPAC name is 5-bromo-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138579626
Molecular FormulaC11H12BrN3O4
Molecular Weight330.14 g/mol
Exact Mass329.00
IUPAC Name5-bromo-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(Br)cn2[C@@H]1O[C@H](CO)C[C@H]1O
InChIInChI=1S/C11H12BrN3O4/c12-6-2-15(9-8(6)10(18)14-4-13-9)11-7(17)1-5(3-16)19-11/h2,4-5,7,11,16-17H,1,3H2,(H,13,14,18)/t5-,7+,11+/m0/s1
InChIKeyYCINQJLFHYBMFQ-AODONOJDSA-N
XLogP0.13
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-bromo-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 138579626) is 5-bromo-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-bromo-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is O=c1[nH]cnc2c1c(Br)cn2[C@@H]1O[C@H](CO)C[C@H]1O.
What is the InChIKey of 5-bromo-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is YCINQJLFHYBMFQ-AODONOJDSA-N. The full InChI is InChI=1S/C11H12BrN3O4/c12-6-2-15(9-8(6)10(18)14-4-13-9)11-7(17)1-5(3-16)19-11/h2,4-5,7,11,16-17H,1,3H2,(H,13,14,18)/t5-,7+,11+/m0/s1.
What are the key properties of 5-bromo-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
5-bromo-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 330.14 g/mol, XLogP of 0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138579626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).