(2R,3S,5R,6S)-5-(6-aminopurin-9-yl)-2-[[methyl(propyl)amino]methyl]-4-oxaspiro[2.4]heptane-6,7-diol

C16H24N6O3 — CID 167564239

IUPAC(2R,3S,5R,6S)-5-(6-aminopurin-9-yl)-2-[[methyl(propyl)amino]methyl]-4-oxaspiro[2.4]heptane-6,7-diol
SMILESCCCN(C)C[C@H]1C[C@]12O[C@@H](n1cnc3c(N)ncnc31)[C@@H](O)C2O
InChIInChI=1S/C16H24N6O3/c1-3-4-21(2)6-9-5-16(9)12(24)11(23)15(25-16)22-8-20-10-13(17)18-7-19-14(10)22/h7-9,11-12,15,23-24H,3-6H2,1-2H3,(H2,17,18,19)/t9-,11+,12?,15-,16+/m1/s1
InChIKeyFBKZMFSNSILQHM-YKLNNRKKSA-N
MW348.41 g/mol
LogP-0.24
Rot. Bonds5

About (2R,3S,5R,6S)-5-(6-aminopurin-9-yl)-2-[[methyl(propyl)amino]methyl]-4-oxaspiro[2.4]heptane-6,7-diol

(2R,3S,5R,6S)-5-(6-aminopurin-9-yl)-2-[[methyl(propyl)amino]methyl]-4-oxaspiro[2.4]heptane-6,7-diol (PubChem CID 167564239) has the molecular formula C16H24N6O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is (2R,3S,5R,6S)-5-(6-aminopurin-9-yl)-2-[[methyl(propyl)amino]methyl]-4-oxaspiro[2.4]heptane-6,7-diol.

Molecular Properties

Compound Name(2R,3S,5R,6S)-5-(6-aminopurin-9-yl)-2-[[methyl(propyl)amino]methyl]-4-oxaspiro[2.4]heptane-6,7-diol
PubChem CID167564239
Molecular FormulaC16H24N6O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Name(2R,3S,5R,6S)-5-(6-aminopurin-9-yl)-2-[[methyl(propyl)amino]methyl]-4-oxaspiro[2.4]heptane-6,7-diol
SMILESCCCN(C)C[C@H]1C[C@]12O[C@@H](n1cnc3c(N)ncnc31)[C@@H](O)C2O
InChIInChI=1S/C16H24N6O3/c1-3-4-21(2)6-9-5-16(9)12(24)11(23)15(25-16)22-8-20-10-13(17)18-7-19-14(10)22/h7-9,11-12,15,23-24H,3-6H2,1-2H3,(H2,17,18,19)/t9-,11+,12?,15-,16+/m1/s1
InChIKeyFBKZMFSNSILQHM-YKLNNRKKSA-N
XLogP-0.24
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3S,5R,6S)-5-(6-aminopurin-9-yl)-2-[[methyl(propyl)amino]methyl]-4-oxaspiro[2.4]heptane-6,7-diol with MolForge

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Related Compounds

(3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol
CID 155408841
(3R,4R,6R)-6-(6-aminopurin-9-yl)-5-oxaspiro[3.4]octane-3,7,8-triol
CID 174023989
(6R,7R,8S)-6-(6-aminopurin-9-yl)-2-(propylamino)-5-oxaspiro[3.4]octane-7,8-diol
CID 155407628
(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,4R)-2-[[3-aminopropyl(methyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46874021
(2R,3S,4R)-5-(6-aminopurin-9-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-2-methyloxolane-3,4-diol
CID 160504953
(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
[(4S,6aS)-6-(6-aminopurin-9-yl)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]methanol
CID 164935277
2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
CID 14184914
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S)-5-(6-aminopurin-9-yl)-2-[[methyl(propyl)amino]methyl]-4-oxaspiro[2.4]heptane-6,7-diol?
The IUPAC name of (2R,3S,5R,6S)-5-(6-aminopurin-9-yl)-2-[[methyl(propyl)amino]methyl]-4-oxaspiro[2.4]heptane-6,7-diol (CID 167564239) is (2R,3S,5R,6S)-5-(6-aminopurin-9-yl)-2-[[methyl(propyl)amino]methyl]-4-oxaspiro[2.4]heptane-6,7-diol.
What is the SMILES notation for (2R,3S,5R,6S)-5-(6-aminopurin-9-yl)-2-[[methyl(propyl)amino]methyl]-4-oxaspiro[2.4]heptane-6,7-diol?
The canonical SMILES for (2R,3S,5R,6S)-5-(6-aminopurin-9-yl)-2-[[methyl(propyl)amino]methyl]-4-oxaspiro[2.4]heptane-6,7-diol is CCCN(C)C[C@H]1C[C@]12O[C@@H](n1cnc3c(N)ncnc31)[C@@H](O)C2O.
What is the InChIKey of (2R,3S,5R,6S)-5-(6-aminopurin-9-yl)-2-[[methyl(propyl)amino]methyl]-4-oxaspiro[2.4]heptane-6,7-diol?
The InChIKey is FBKZMFSNSILQHM-YKLNNRKKSA-N. The full InChI is InChI=1S/C16H24N6O3/c1-3-4-21(2)6-9-5-16(9)12(24)11(23)15(25-16)22-8-20-10-13(17)18-7-19-14(10)22/h7-9,11-12,15,23-24H,3-6H2,1-2H3,(H2,17,18,19)/t9-,11+,12?,15-,16+/m1/s1.
What are the key properties of (2R,3S,5R,6S)-5-(6-aminopurin-9-yl)-2-[[methyl(propyl)amino]methyl]-4-oxaspiro[2.4]heptane-6,7-diol?
(2R,3S,5R,6S)-5-(6-aminopurin-9-yl)-2-[[methyl(propyl)amino]methyl]-4-oxaspiro[2.4]heptane-6,7-diol has a molecular weight of 348.41 g/mol, XLogP of -0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6S)-5-(6-aminopurin-9-yl)-2-[[methyl(propyl)amino]methyl]-4-oxaspiro[2.4]heptane-6,7-diol is sourced from PubChem (CID 167564239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).