(2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol

C12H14BrN5O3 — CID 171428870

IUPAC(2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
SMILESNc1nc(/C=C/Br)nc2c1ncn2[C@@H]1O[C@H](CO)CC1O
InChIInChI=1S/C12H14BrN5O3/c13-2-1-8-16-10(14)9-11(17-8)18(5-15-9)12-7(20)3-6(4-19)21-12/h1-2,5-7,12,19-20H,3-4H2,(H2,14,16,17)/b2-1+/t6-,7?,12+/m0/s1
InChIKeyUIUIYLUOWBHOHU-ZDOJKDATSA-N
MW356.18 g/mol
LogP0.41
Rot. Bonds3

About (2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol

(2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 171428870) has the molecular formula C12H14BrN5O3 and a molecular weight of 356.18 g/mol. Its IUPAC name is (2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
PubChem CID171428870
Molecular FormulaC12H14BrN5O3
Molecular Weight356.18 g/mol
Exact Mass355.03
IUPAC Name(2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
SMILESNc1nc(/C=C/Br)nc2c1ncn2[C@@H]1O[C@H](CO)CC1O
InChIInChI=1S/C12H14BrN5O3/c13-2-1-8-16-10(14)9-11(17-8)18(5-15-9)12-7(20)3-6(4-19)21-12/h1-2,5-7,12,19-20H,3-4H2,(H2,14,16,17)/b2-1+/t6-,7?,12+/m0/s1
InChIKeyUIUIYLUOWBHOHU-ZDOJKDATSA-N
XLogP0.41
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 13160027
(3R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 143600600
(2R,3R,5S)-2-[6-amino-2-(chloromethoxy)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 67669536
magnesium;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydride
CID 174820086
[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 57008167
(2R,3R,5S)-2-(2-amino-6-ethoxypurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 144948843
(2R,3R,5S)-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 512705
(2R,3S,5R)-2-(6-amino-2-ethenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 166057536
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
(2R,3R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10020720
(2R,4S,5R)-2-[6-amino-2-[(E)-hex-1-enyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 134157462

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol (CID 171428870) is (2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol is Nc1nc(/C=C/Br)nc2c1ncn2[C@@H]1O[C@H](CO)CC1O.
What is the InChIKey of (2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is UIUIYLUOWBHOHU-ZDOJKDATSA-N. The full InChI is InChI=1S/C12H14BrN5O3/c13-2-1-8-16-10(14)9-11(17-8)18(5-15-9)12-7(20)3-6(4-19)21-12/h1-2,5-7,12,19-20H,3-4H2,(H2,14,16,17)/b2-1+/t6-,7?,12+/m0/s1.
What are the key properties of (2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol?
(2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 356.18 g/mol, XLogP of 0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 171428870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).