(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol

C11H13N5O3 — CID 11425524

IUPAC(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)C[C@H]2[C@H]1O
InChIInChI=1S/C11H13N5O3/c12-8-6-9(14-3-13-8)16(4-15-6)10-7(18)5-1-11(5,2-17)19-10/h3-5,7,10,17-18H,1-2H2,(H2,12,13,14)/t5-,7+,10+,11+/m0/s1
InChIKeyRTLFLEMFTDIAIF-FPSZXWGJSA-N
MW263.26 g/mol
LogP-0.95
Rot. Bonds2

About (1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol

(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol (PubChem CID 11425524) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is (1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol.

Molecular Properties

Compound Name(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol
PubChem CID11425524
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)C[C@H]2[C@H]1O
InChIInChI=1S/C11H13N5O3/c12-8-6-9(14-3-13-8)16(4-15-6)10-7(18)5-1-11(5,2-17)19-10/h3-5,7,10,17-18H,1-2H2,(H2,12,13,14)/t5-,7+,10+,11+/m0/s1
InChIKeyRTLFLEMFTDIAIF-FPSZXWGJSA-N
XLogP-0.95
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol with MolForge

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Related Compounds

[(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
(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 164664901
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838
(2R,3S,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 59138443
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 22677627
(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 163916891
(3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol
CID 155408841
(7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-7-ol
CID 146600997
[(1S,3R,7R)-3-(6-aminopurin-9-yl)-7-tert-butyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 155640394
(3R,4R,6R)-6-(6-aminopurin-9-yl)-5-oxaspiro[3.4]octane-3,7,8-triol
CID 174023989
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol?
The IUPAC name of (1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol (CID 11425524) is (1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol.
What is the SMILES notation for (1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol?
The canonical SMILES for (1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol is Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)C[C@H]2[C@H]1O.
What is the InChIKey of (1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol?
The InChIKey is RTLFLEMFTDIAIF-FPSZXWGJSA-N. The full InChI is InChI=1S/C11H13N5O3/c12-8-6-9(14-3-13-8)16(4-15-6)10-7(18)5-1-11(5,2-17)19-10/h3-5,7,10,17-18H,1-2H2,(H2,12,13,14)/t5-,7+,10+,11+/m0/s1.
What are the key properties of (1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol?
(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol has a molecular weight of 263.26 g/mol, XLogP of -0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol is sourced from PubChem (CID 11425524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).