(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol

C10H11Br2N5O3 — CID 57131100

IUPAC(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO)C(O)C1Br
InChIInChI=1S/C10H11Br2N5O3/c11-4-6(19)3(1-18)20-9(4)17-8-5(16-10(17)12)7(13)14-2-15-8/h2-4,6,9,18-19H,1H2,(H2,13,14,15)/t3-,4?,6?,9-/m1/s1
InChIKeyJJRFSFLZYDPGCO-CXIWTZSBSA-N
MW409.04 g/mol
LogP0.19
Rot. Bonds2

About (2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol

(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 57131100) has the molecular formula C10H11Br2N5O3 and a molecular weight of 409.04 g/mol. Its IUPAC name is (2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
PubChem CID57131100
Molecular FormulaC10H11Br2N5O3
Molecular Weight409.04 g/mol
Exact Mass406.92
IUPAC Name(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO)C(O)C1Br
InChIInChI=1S/C10H11Br2N5O3/c11-4-6(19)3(1-18)20-9(4)17-8-5(16-10(17)12)7(13)14-2-15-8/h2-4,6,9,18-19H,1H2,(H2,13,14,15)/t3-,4?,6?,9-/m1/s1
InChIKeyJJRFSFLZYDPGCO-CXIWTZSBSA-N
XLogP0.19
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.04
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol
CID 57272137
[(3aR,4R,6R,6aS)-4-(6-amino-8-bromopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 92533999
(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,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 42531062
[(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 175087407
(11S,12S,13R,15S)-6-amino-13-(hydroxymethyl)-10,14-dioxa-1,3,5,8-tetrazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,8-tetraen-12-ol
CID 11889611
(3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 158727098
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3R,4S,5R)-2-(6-amino-8-cyclopentylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54375008
(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57285560

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol (CID 57131100) is (2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO)C(O)C1Br.
What is the InChIKey of (2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is JJRFSFLZYDPGCO-CXIWTZSBSA-N. The full InChI is InChI=1S/C10H11Br2N5O3/c11-4-6(19)3(1-18)20-9(4)17-8-5(16-10(17)12)7(13)14-2-15-8/h2-4,6,9,18-19H,1H2,(H2,13,14,15)/t3-,4?,6?,9-/m1/s1.
What are the key properties of (2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol?
(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 409.04 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 57131100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).