(1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol

C13H17N5O3 — CID 59157757

IUPAC(1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol
SMILESCC1(O)[C@@H](O)[C@]2(CO)C[C@@H]2[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C13H17N5O3/c1-12(21)8(6-2-13(6,3-19)11(12)20)18-5-17-7-9(14)15-4-16-10(7)18/h4-6,8,11,19-21H,2-3H2,1H3,(H2,14,15,16)/t6-,8-,11-,12?,13+/m1/s1
InChIKeyIGSHOPRGQBEYPP-IFGGANIHSA-N
MW291.31 g/mol
LogP-0.93
Rot. Bonds2

About (1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol

(1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol (PubChem CID 59157757) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is (1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol
PubChem CID59157757
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name(1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol
SMILESCC1(O)[C@@H](O)[C@]2(CO)C[C@@H]2[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C13H17N5O3/c1-12(21)8(6-2-13(6,3-19)11(12)20)18-5-17-7-9(14)15-4-16-10(7)18/h4-6,8,11,19-21H,2-3H2,1H3,(H2,14,15,16)/t6-,8-,11-,12?,13+/m1/s1
InChIKeyIGSHOPRGQBEYPP-IFGGANIHSA-N
XLogP-0.93
TPSA130.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(1R,2R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylidenebicyclo[3.1.0]hexan-2-ol
CID 59157831
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 3009858
(1R,2S,3R,5R)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol
CID 102512363
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 163916891
(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol
CID 11425524
[(1S,3R)-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 162781865
(5R)-5-(6-aminopurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol
CID 57078975
[5-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxolan-3-yl]methanol
CID 11630346
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 146193214
(1R,3R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexan-2-ol
CID 59796064

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol (CID 59157757) is (1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol is CC1(O)[C@@H](O)[C@]2(CO)C[C@@H]2[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of (1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is IGSHOPRGQBEYPP-IFGGANIHSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-12(21)8(6-2-13(6,3-19)11(12)20)18-5-17-7-9(14)15-4-16-10(7)18/h4-6,8,11,19-21H,2-3H2,1H3,(H2,14,15,16)/t6-,8-,11-,12?,13+/m1/s1.
What are the key properties of (1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol?
(1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 291.31 g/mol, XLogP of -0.93, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 59157757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).