(1S)-3-(6-aminopurin-9-yl)-1-(methoxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol

C13H17N5O4 — CID 166979984

IUPAC(1S)-3-(6-aminopurin-9-yl)-1-(methoxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILESCOC[C@@]12OC(n3cnc4c(N)ncnc43)C(OC1C)C2O
InChIInChI=1S/C13H17N5O4/c1-6-13(3-20-2)9(19)8(21-6)12(22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6?,8?,9?,12?,13-/m1/s1
InChIKeyOXQODQXFOHPIBN-DKDUEABMSA-N
MW307.31 g/mol
LogP-0.53
Rot. Bonds3

About (1S)-3-(6-aminopurin-9-yl)-1-(methoxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol

(1S)-3-(6-aminopurin-9-yl)-1-(methoxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol (PubChem CID 166979984) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is (1S)-3-(6-aminopurin-9-yl)-1-(methoxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol.

Molecular Properties

Compound Name(1S)-3-(6-aminopurin-9-yl)-1-(methoxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol
PubChem CID166979984
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Name(1S)-3-(6-aminopurin-9-yl)-1-(methoxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILESCOC[C@@]12OC(n3cnc4c(N)ncnc43)C(OC1C)C2O
InChIInChI=1S/C13H17N5O4/c1-6-13(3-20-2)9(19)8(21-6)12(22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6?,8?,9?,12?,13-/m1/s1
InChIKeyOXQODQXFOHPIBN-DKDUEABMSA-N
XLogP-0.53
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(1R,3R,4S,6S)-3-(6-aminopurin-9-yl)-1-[[hydroxy(methyl)phosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 164934203
(2R,5S)-2-(6-aminopurin-9-yl)-5-methoxyoxolane-3,4-diol
CID 67588399
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 58319615
2-(6-aminopurin-9-yl)-5-ethyl-4-methyloxolan-3-ol
CID 21338241
9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 134232043
(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
5-(6-aminopurin-9-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-ol
CID 19076332
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
[(1S,3R)-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 162781865
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,3S,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 59138443

Frequently Asked Questions

What is the IUPAC name of (1S)-3-(6-aminopurin-9-yl)-1-(methoxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The IUPAC name of (1S)-3-(6-aminopurin-9-yl)-1-(methoxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol (CID 166979984) is (1S)-3-(6-aminopurin-9-yl)-1-(methoxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol.
What is the SMILES notation for (1S)-3-(6-aminopurin-9-yl)-1-(methoxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The canonical SMILES for (1S)-3-(6-aminopurin-9-yl)-1-(methoxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol is COC[C@@]12OC(n3cnc4c(N)ncnc43)C(OC1C)C2O.
What is the InChIKey of (1S)-3-(6-aminopurin-9-yl)-1-(methoxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The InChIKey is OXQODQXFOHPIBN-DKDUEABMSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-6-13(3-20-2)9(19)8(21-6)12(22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6?,8?,9?,12?,13-/m1/s1.
What are the key properties of (1S)-3-(6-aminopurin-9-yl)-1-(methoxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
(1S)-3-(6-aminopurin-9-yl)-1-(methoxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol has a molecular weight of 307.31 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-(6-aminopurin-9-yl)-1-(methoxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol is sourced from PubChem (CID 166979984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).