(3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol

C13H17N5O4 — CID 155408841

IUPAC(3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol
SMILESNc1ncnc2c1ncn2C1O[C@@]2(CC[C@@H]2CO)C(O)C1O
InChIInChI=1S/C13H17N5O4/c14-10-7-11(16-4-15-10)18(5-17-7)12-8(20)9(21)13(22-12)2-1-6(13)3-19/h4-6,8-9,12,19-21H,1-3H2,(H2,14,15,16)/t6-,8?,9?,12?,13-/m1/s1
InChIKeyADAQKFIBMRBWOO-JDTXRQFRSA-N
MW307.31 g/mol
LogP-1.20
Rot. Bonds2

About (3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol

(3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol (PubChem CID 155408841) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is (3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol.

Molecular Properties

Compound Name(3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol
PubChem CID155408841
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Name(3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol
SMILESNc1ncnc2c1ncn2C1O[C@@]2(CC[C@@H]2CO)C(O)C1O
InChIInChI=1S/C13H17N5O4/c14-10-7-11(16-4-15-10)18(5-17-7)12-8(20)9(21)13(22-12)2-1-6(13)3-19/h4-6,8-9,12,19-21H,1-3H2,(H2,14,15,16)/t6-,8?,9?,12?,13-/m1/s1
InChIKeyADAQKFIBMRBWOO-JDTXRQFRSA-N
XLogP-1.20
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol with MolForge

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Related Compounds

(3R,4R,6R)-6-(6-aminopurin-9-yl)-5-oxaspiro[3.4]octane-3,7,8-triol
CID 174023989
(5R)-5-(6-aminopurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol
CID 57078975
(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol
CID 11425524
(2R,3S,5R,6S)-5-(6-aminopurin-9-yl)-2-[[methyl(propyl)amino]methyl]-4-oxaspiro[2.4]heptane-6,7-diol
CID 167564239
(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
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol?
The IUPAC name of (3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol (CID 155408841) is (3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol.
What is the SMILES notation for (3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol?
The canonical SMILES for (3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol is Nc1ncnc2c1ncn2C1O[C@@]2(CC[C@@H]2CO)C(O)C1O.
What is the InChIKey of (3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol?
The InChIKey is ADAQKFIBMRBWOO-JDTXRQFRSA-N. The full InChI is InChI=1S/C13H17N5O4/c14-10-7-11(16-4-15-10)18(5-17-7)12-8(20)9(21)13(22-12)2-1-6(13)3-19/h4-6,8-9,12,19-21H,1-3H2,(H2,14,15,16)/t6-,8?,9?,12?,13-/m1/s1.
What are the key properties of (3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol?
(3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol has a molecular weight of 307.31 g/mol, XLogP of -1.20, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol is sourced from PubChem (CID 155408841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).