(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol

C11H11BrFN5O3 — CID 46875931

IUPAC(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2C1O[C@H](/C=C(/F)Br)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H11BrFN5O3/c12-5(13)1-4-7(19)8(20)11(21-4)18-3-17-6-9(14)15-2-16-10(6)18/h1-4,7-8,11,19-20H,(H2,14,15,16)/b5-1+/t4-,7-,8-,11?/m1/s1
InChIKeyFQGCLFWAACZLII-ANENWIOESA-N
MW360.14 g/mol
LogP0.23
Rot. Bonds2

About (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol

(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol (PubChem CID 46875931) has the molecular formula C11H11BrFN5O3 and a molecular weight of 360.14 g/mol. Its IUPAC name is (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol
PubChem CID46875931
Molecular FormulaC11H11BrFN5O3
Molecular Weight360.14 g/mol
Exact Mass359.00
IUPAC Name(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2C1O[C@H](/C=C(/F)Br)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H11BrFN5O3/c12-5(13)1-4-7(19)8(20)11(21-4)18-3-17-6-9(14)15-2-16-10(6)18/h1-4,7-8,11,19-20H,(H2,14,15,16)/b5-1+/t4-,7-,8-,11?/m1/s1
InChIKeyFQGCLFWAACZLII-ANENWIOESA-N
XLogP0.23
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.14
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-ethenyloxolane-3,4-diol
CID 10400520
(E)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-fluorohex-5-enoic acid
CID 44576589
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543
CID 135030783
CID 135030783
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol (CID 46875931) is (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol is Nc1ncnc2c1ncn2C1O[C@H](/C=C(/F)Br)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol?
The InChIKey is FQGCLFWAACZLII-ANENWIOESA-N. The full InChI is InChI=1S/C11H11BrFN5O3/c12-5(13)1-4-7(19)8(20)11(21-4)18-3-17-6-9(14)15-2-16-10(6)18/h1-4,7-8,11,19-20H,(H2,14,15,16)/b5-1+/t4-,7-,8-,11?/m1/s1.
What are the key properties of (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol?
(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol has a molecular weight of 360.14 g/mol, XLogP of 0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol is sourced from PubChem (CID 46875931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).