(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-5-(hydroxymethyl)oxolan-3-ol

C10H12BrN5O3 — CID 162472543

IUPAC(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-5-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](Br)C1O
InChIInChI=1S/C10H12BrN5O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1H2,(H2,12,13,14)/t4-,5-,7?,10-/m1/s1
InChIKeyLUSRIZOJDPPIHV-ZBFRNQRKSA-N
MW330.14 g/mol
LogP-0.58
Rot. Bonds2

About (2R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-5-(hydroxymethyl)oxolan-3-ol

(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 162472543) has the molecular formula C10H12BrN5O3 and a molecular weight of 330.14 g/mol. Its IUPAC name is (2R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-5-(hydroxymethyl)oxolan-3-ol
PubChem CID162472543
Molecular FormulaC10H12BrN5O3
Molecular Weight330.14 g/mol
Exact Mass329.01
IUPAC Name(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-5-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](Br)C1O
InChIInChI=1S/C10H12BrN5O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1H2,(H2,12,13,14)/t4-,5-,7?,10-/m1/s1
InChIKeyLUSRIZOJDPPIHV-ZBFRNQRKSA-N
XLogP-0.58
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
(2R,3R,4R,5S)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 12800105

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-5-(hydroxymethyl)oxolan-3-ol (CID 162472543) is (2R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-5-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](Br)C1O.
What is the InChIKey of (2R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is LUSRIZOJDPPIHV-ZBFRNQRKSA-N. The full InChI is InChI=1S/C10H12BrN5O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1H2,(H2,12,13,14)/t4-,5-,7?,10-/m1/s1.
What are the key properties of (2R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-5-(hydroxymethyl)oxolan-3-ol?
(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 330.14 g/mol, XLogP of -0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 162472543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).