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

C13H20N6O2 — CID 171356860

IUPAC1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol
SMILESCNC1CCC(O)(Cn2cnc3c(N)ncnc32)C(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)
InChIKeyRVDGBSBNYFQHKG-UHFFFAOYSA-N
MW292.34 g/mol
LogP-0.73
Rot. Bonds3

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

1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol (PubChem CID 171356860) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol.

Molecular Properties

Compound Name1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol
PubChem CID171356860
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol
SMILESCNC1CCC(O)(Cn2cnc3c(N)ncnc32)C(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)
InChIKeyRVDGBSBNYFQHKG-UHFFFAOYSA-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 1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol?
The IUPAC name of 1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol (CID 171356860) is 1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol.
What is the SMILES notation for 1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol?
The canonical SMILES for 1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol is CNC1CCC(O)(Cn2cnc3c(N)ncnc32)C(O)C1.
What is the InChIKey of 1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol?
The InChIKey is RVDGBSBNYFQHKG-UHFFFAOYSA-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).
What are the key properties of 1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol?
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 1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol is sourced from PubChem (CID 171356860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).