(1R,2R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol

C13H20N6O2 — CID 110153781

IUPAC(1R,2R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol
SMILESCN[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1
InChIInChI=1S/C13H20N6O2/c1-15-8-2-3-13(21,9(20)4-8)5-19-7-18-10-11(14)16-6-17-12(10)19/h6-9,15,20-21H,2-5H2,1H3,(H2,14,16,17)/t8-,9+,13+/m0/s1
InChIKeyRVDGBSBNYFQHKG-IGJMFERPSA-N
MW292.34 g/mol
LogP-0.73
Rot. Bonds3

About (1R,2R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol

(1R,2R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol (PubChem CID 110153781) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (1R,2R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1R,2R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol
PubChem CID110153781
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name(1R,2R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol
SMILESCN[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1
InChIInChI=1S/C13H20N6O2/c1-15-8-2-3-13(21,9(20)4-8)5-19-7-18-10-11(14)16-6-17-12(10)19/h6-9,15,20-21H,2-5H2,1H3,(H2,14,16,17)/t8-,9+,13+/m0/s1
InChIKeyRVDGBSBNYFQHKG-IGJMFERPSA-N
XLogP-0.73
TPSA122.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol?
The IUPAC name of (1R,2R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol (CID 110153781) is (1R,2R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol.
What is the SMILES notation for (1R,2R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol?
The canonical SMILES for (1R,2R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol is CN[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1.
What is the InChIKey of (1R,2R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol?
The InChIKey is RVDGBSBNYFQHKG-IGJMFERPSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-15-8-2-3-13(21,9(20)4-8)5-19-7-18-10-11(14)16-6-17-12(10)19/h6-9,15,20-21H,2-5H2,1H3,(H2,14,16,17)/t8-,9+,13+/m0/s1.
What are the key properties of (1R,2R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol?
(1R,2R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol has a molecular weight of 292.34 g/mol, XLogP of -0.73, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol is sourced from PubChem (CID 110153781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).