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

C11H13BrN4O3 — CID 5274102

IUPAC(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3Br)c[nH]c12
InChIInChI=1S/C11H13BrN4O3/c12-6-9(18)5(2-17)19-10(6)4-1-14-8-7(4)15-3-16-11(8)13/h1,3,5-6,9-10,14,17-18H,2H2,(H2,13,15,16)/t5-,6+,9-,10+/m1/s1
InChIKeyMRSWFPRHZLAGJI-FXUQCPSJSA-N
MW329.15 g/mol
LogP0.10
Rot. Bonds2

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

(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 5274102) has the molecular formula C11H13BrN4O3 and a molecular weight of 329.15 g/mol. Its IUPAC name is (2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
PubChem CID5274102
Molecular FormulaC11H13BrN4O3
Molecular Weight329.15 g/mol
Exact Mass328.02
IUPAC Name(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3Br)c[nH]c12
InChIInChI=1S/C11H13BrN4O3/c12-6-9(18)5(2-17)19-10(6)4-1-14-8-7(4)15-3-16-11(8)13/h1,3,5-6,9-10,14,17-18H,2H2,(H2,13,15,16)/t5-,6+,9-,10+/m1/s1
InChIKeyMRSWFPRHZLAGJI-FXUQCPSJSA-N
XLogP0.10
TPSA117.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 58682811
[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methanol
CID 73047496
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135483765
(1R,2R,3S,5R)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol
CID 159176531
5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-3-ol
CID 123707001
2-(4-aminofuro[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14886755
(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 57131100
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-propylpyrrolidine-3,4-diol
CID 10171596
(2R,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 58676024
(2R,5R)-5-(6-aminopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 57111415
(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 14805334
[(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl hypoiodite
CID 129146423

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol (CID 5274102) is (2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3Br)c[nH]c12.
What is the InChIKey of (2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is MRSWFPRHZLAGJI-FXUQCPSJSA-N. The full InChI is InChI=1S/C11H13BrN4O3/c12-6-9(18)5(2-17)19-10(6)4-1-14-8-7(4)15-3-16-11(8)13/h1,3,5-6,9-10,14,17-18H,2H2,(H2,13,15,16)/t5-,6+,9-,10+/m1/s1.
What are the key properties of (2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 329.15 g/mol, XLogP of 0.10, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 5274102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).