(2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol

C15H23N5O3 — CID 155409113

IUPAC(2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol
SMILESC=CC(C(O)C(O)[C@H](C)[C@@H](C)CO)n1cnc2c(N)ncnc21
InChIInChI=1S/C15H23N5O3/c1-4-10(13(23)12(22)9(3)8(2)5-21)20-7-19-11-14(16)17-6-18-15(11)20/h4,6-10,12-13,21-23H,1,5H2,2-3H3,(H2,16,17,18)/t8-,9+,10?,12?,13?/m0/s1
InChIKeyYVQUKKCZOLKVFE-HJOAWDGYSA-N
MW321.38 g/mol
LogP0.12
Rot. Bonds7

About (2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol

(2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol (PubChem CID 155409113) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol.

Molecular Properties

Compound Name(2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol
PubChem CID155409113
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name(2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol
SMILESC=CC(C(O)C(O)[C@H](C)[C@@H](C)CO)n1cnc2c(N)ncnc21
InChIInChI=1S/C15H23N5O3/c1-4-10(13(23)12(22)9(3)8(2)5-21)20-7-19-11-14(16)17-6-18-15(11)20/h4,6-10,12-13,21-23H,1,5H2,2-3H3,(H2,16,17,18)/t8-,9+,10?,12?,13?/m0/s1
InChIKeyYVQUKKCZOLKVFE-HJOAWDGYSA-N
XLogP0.12
TPSA130.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol with MolForge

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Related Compounds

2-(6-aminopurin-9-yl)pentane-1,4-diol
CID 58657770
(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol
CID 121245886
(2S,3S)-3-(6-aminopurin-9-yl)hexan-2-ol
CID 67145035
4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol
CID 143411589
1-(6-aminopurin-9-yl)hexane-1,6-diol
CID 67892821
(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol
CID 130355888
(2R)-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]butan-1-ol
CID 171447656
3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol
CID 21460331
(3R,5R)-5-(6-aminopurin-9-yl)-5-methoxypentane-1,3-diol
CID 139454133
sodium;1-(6-aminopurin-9-yl)-4-methanidylpentan-1-ol;propane
CID 155737450
(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282
(2R,3S)-2-[(1R)-1-(6-aminopurin-9-yl)ethoxy]-2-ethynylbutane-1,3-diol
CID 129212729

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol?
The IUPAC name of (2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol (CID 155409113) is (2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol.
What is the SMILES notation for (2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol?
The canonical SMILES for (2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol is C=CC(C(O)C(O)[C@H](C)[C@@H](C)CO)n1cnc2c(N)ncnc21.
What is the InChIKey of (2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol?
The InChIKey is YVQUKKCZOLKVFE-HJOAWDGYSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-4-10(13(23)12(22)9(3)8(2)5-21)20-7-19-11-14(16)17-6-18-15(11)20/h4,6-10,12-13,21-23H,1,5H2,2-3H3,(H2,16,17,18)/t8-,9+,10?,12?,13?/m0/s1.
What are the key properties of (2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol?
(2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol has a molecular weight of 321.38 g/mol, XLogP of 0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol is sourced from PubChem (CID 155409113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).