(1S,2S,3R,4R)-3-(6-aminopurin-9-yl)-6-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ol

C13H15N5O2 — CID 24786947

IUPAC(1S,2S,3R,4R)-3-(6-aminopurin-9-yl)-6-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ol
SMILESNc1ncnc2c1ncn2[C@H]1[C@@H](O)[C@H]2C[C@@H]1C=C2CO
InChIInChI=1S/C13H15N5O2/c14-12-9-13(16-4-15-12)18(5-17-9)10-6-1-7(3-19)8(2-6)11(10)20/h1,4-6,8,10-11,19-20H,2-3H2,(H2,14,15,16)/t6-,8-,10+,11-/m0/s1
InChIKeyIMZQFRHRPBMKIM-GZELUMCTSA-N
MW273.30 g/mol
LogP-0.12
Rot. Bonds2

About (1S,2S,3R,4R)-3-(6-aminopurin-9-yl)-6-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ol

(1S,2S,3R,4R)-3-(6-aminopurin-9-yl)-6-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ol (PubChem CID 24786947) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-(6-aminopurin-9-yl)-6-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ol.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-(6-aminopurin-9-yl)-6-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ol
PubChem CID24786947
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name(1S,2S,3R,4R)-3-(6-aminopurin-9-yl)-6-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ol
SMILESNc1ncnc2c1ncn2[C@H]1[C@@H](O)[C@H]2C[C@@H]1C=C2CO
InChIInChI=1S/C13H15N5O2/c14-12-9-13(16-4-15-12)18(5-17-9)10-6-1-7(3-19)8(2-6)11(10)20/h1,4-6,8,10-11,19-20H,2-3H2,(H2,14,15,16)/t6-,8-,10+,11-/m0/s1
InChIKeyIMZQFRHRPBMKIM-GZELUMCTSA-N
XLogP-0.12
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(chloromethyl)-3-(6-chloropurin-9-yl)bicyclo[2.2.1]hept-5-en-2-ol
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(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,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(1R,2S,3R,4R,5R,7S)-3-(6-aminopurin-9-yl)bicyclo[2.2.1]heptane-1,2,5,7-tetrol
CID 18388896

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-(6-aminopurin-9-yl)-6-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ol?
The IUPAC name of (1S,2S,3R,4R)-3-(6-aminopurin-9-yl)-6-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ol (CID 24786947) is (1S,2S,3R,4R)-3-(6-aminopurin-9-yl)-6-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ol.
What is the SMILES notation for (1S,2S,3R,4R)-3-(6-aminopurin-9-yl)-6-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ol?
The canonical SMILES for (1S,2S,3R,4R)-3-(6-aminopurin-9-yl)-6-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ol is Nc1ncnc2c1ncn2[C@H]1[C@@H](O)[C@H]2C[C@@H]1C=C2CO.
What is the InChIKey of (1S,2S,3R,4R)-3-(6-aminopurin-9-yl)-6-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ol?
The InChIKey is IMZQFRHRPBMKIM-GZELUMCTSA-N. The full InChI is InChI=1S/C13H15N5O2/c14-12-9-13(16-4-15-12)18(5-17-9)10-6-1-7(3-19)8(2-6)11(10)20/h1,4-6,8,10-11,19-20H,2-3H2,(H2,14,15,16)/t6-,8-,10+,11-/m0/s1.
What are the key properties of (1S,2S,3R,4R)-3-(6-aminopurin-9-yl)-6-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ol?
(1S,2S,3R,4R)-3-(6-aminopurin-9-yl)-6-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ol has a molecular weight of 273.30 g/mol, XLogP of -0.12, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-(6-aminopurin-9-yl)-6-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-ol is sourced from PubChem (CID 24786947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).