(1S,2R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol

C12H17N5O2 — CID 40627318

IUPAC(1S,2R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol
SMILESNc1ncnc2c1ncn2[C@H]1CC[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C12H17N5O2/c13-11-10-12(15-5-14-11)17(6-16-10)8-2-1-7(4-18)9(19)3-8/h5-9,18-19H,1-4H2,(H2,13,14,15)/t7-,8+,9+/m1/s1
InChIKeyQZEHMNCVKZWEHI-VGMNWLOBSA-N
MW263.30 g/mol
LogP0.10
Rot. Bonds2

About (1S,2R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol

(1S,2R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol (PubChem CID 40627318) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is (1S,2R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol
PubChem CID40627318
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name(1S,2R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol
SMILESNc1ncnc2c1ncn2[C@H]1CC[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C12H17N5O2/c13-11-10-12(15-5-14-11)17(6-16-10)8-2-1-7(4-18)9(19)3-8/h5-9,18-19H,1-4H2,(H2,13,14,15)/t7-,8+,9+/m1/s1
InChIKeyQZEHMNCVKZWEHI-VGMNWLOBSA-N
XLogP0.10
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol?
The IUPAC name of (1S,2R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol (CID 40627318) is (1S,2R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol.
What is the SMILES notation for (1S,2R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol?
The canonical SMILES for (1S,2R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol is Nc1ncnc2c1ncn2[C@H]1CC[C@H](CO)[C@@H](O)C1.
What is the InChIKey of (1S,2R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol?
The InChIKey is QZEHMNCVKZWEHI-VGMNWLOBSA-N. The full InChI is InChI=1S/C12H17N5O2/c13-11-10-12(15-5-14-11)17(6-16-10)8-2-1-7(4-18)9(19)3-8/h5-9,18-19H,1-4H2,(H2,13,14,15)/t7-,8+,9+/m1/s1.
What are the key properties of (1S,2R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol?
(1S,2R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol has a molecular weight of 263.30 g/mol, XLogP of 0.10, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 40627318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).