(1R,3R,7S)-6-(6-aminopurin-9-yl)-7-methyl-9-[4-(trifluoromethyl)phenyl]-4,8,10-trioxatricyclo[5.3.0.01,3]decan-2-ol

C20H18F3N5O4 — CID 143411593

IUPAC(1R,3R,7S)-6-(6-aminopurin-9-yl)-7-methyl-9-[4-(trifluoromethyl)phenyl]-4,8,10-trioxatricyclo[5.3.0.01,3]decan-2-ol
SMILESC[C@@]12OC(c3ccc(C(F)(F)F)cc3)O[C@@]13C(O)[C@H]3OCC2n1cnc2c(N)ncnc21
InChIInChI=1S/C20H18F3N5O4/c1-18-11(28-8-27-12-15(24)25-7-26-16(12)28)6-30-14-13(29)19(14,18)32-17(31-18)9-2-4-10(5-3-9)20(21,22)23/h2-5,7-8,11,13-14,17,29H,6H2,1H3,(H2,24,25,26)/t11?,13?,14-,17?,18+,19-/m1/s1
InChIKeyWEZYGSBZCWNRGB-AYFLOFSXSA-N
MW449.39 g/mol
LogP1.98
Rot. Bonds2

About (1R,3R,7S)-6-(6-aminopurin-9-yl)-7-methyl-9-[4-(trifluoromethyl)phenyl]-4,8,10-trioxatricyclo[5.3.0.01,3]decan-2-ol

(1R,3R,7S)-6-(6-aminopurin-9-yl)-7-methyl-9-[4-(trifluoromethyl)phenyl]-4,8,10-trioxatricyclo[5.3.0.01,3]decan-2-ol (PubChem CID 143411593) has the molecular formula C20H18F3N5O4 and a molecular weight of 449.39 g/mol. Its IUPAC name is (1R,3R,7S)-6-(6-aminopurin-9-yl)-7-methyl-9-[4-(trifluoromethyl)phenyl]-4,8,10-trioxatricyclo[5.3.0.01,3]decan-2-ol.

Molecular Properties

Compound Name(1R,3R,7S)-6-(6-aminopurin-9-yl)-7-methyl-9-[4-(trifluoromethyl)phenyl]-4,8,10-trioxatricyclo[5.3.0.01,3]decan-2-ol
PubChem CID143411593
Molecular FormulaC20H18F3N5O4
Molecular Weight449.39 g/mol
Exact Mass449.13
IUPAC Name(1R,3R,7S)-6-(6-aminopurin-9-yl)-7-methyl-9-[4-(trifluoromethyl)phenyl]-4,8,10-trioxatricyclo[5.3.0.01,3]decan-2-ol
SMILESC[C@@]12OC(c3ccc(C(F)(F)F)cc3)O[C@@]13C(O)[C@H]3OCC2n1cnc2c(N)ncnc21
InChIInChI=1S/C20H18F3N5O4/c1-18-11(28-8-27-12-15(24)25-7-26-16(12)28)6-30-14-13(29)19(14,18)32-17(31-18)9-2-4-10(5-3-9)20(21,22)23/h2-5,7-8,11,13-14,17,29H,6H2,1H3,(H2,24,25,26)/t11?,13?,14-,17?,18+,19-/m1/s1
InChIKeyWEZYGSBZCWNRGB-AYFLOFSXSA-N
XLogP1.98
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R,3R,7S)-6-(6-aminopurin-9-yl)-7-methyl-9-[4-(trifluoromethyl)phenyl]-4,8,10-trioxatricyclo[5.3.0.01,3]decan-2-ol with MolForge

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Related Compounds

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CID 71216716
(3S,6R)-6-(6-aminopurin-9-yl)-3,6-dihydro-2H-pyran-3-ol
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(3S,6S)-6-(6-aminopurin-9-yl)-3,6-dihydro-2H-pyran-3-ol
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CID 10402711
(2R,4aR,7S,8S,8aS)-8-(6-aminopurin-9-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 10571103
(2R,3R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
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(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
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[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 146193214
(2R,3S,4R)-5-(6-aminopurin-9-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-2-methyloxolane-3,4-diol
CID 160504953
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(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
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Frequently Asked Questions

What is the IUPAC name of (1R,3R,7S)-6-(6-aminopurin-9-yl)-7-methyl-9-[4-(trifluoromethyl)phenyl]-4,8,10-trioxatricyclo[5.3.0.01,3]decan-2-ol?
The IUPAC name of (1R,3R,7S)-6-(6-aminopurin-9-yl)-7-methyl-9-[4-(trifluoromethyl)phenyl]-4,8,10-trioxatricyclo[5.3.0.01,3]decan-2-ol (CID 143411593) is (1R,3R,7S)-6-(6-aminopurin-9-yl)-7-methyl-9-[4-(trifluoromethyl)phenyl]-4,8,10-trioxatricyclo[5.3.0.01,3]decan-2-ol.
What is the SMILES notation for (1R,3R,7S)-6-(6-aminopurin-9-yl)-7-methyl-9-[4-(trifluoromethyl)phenyl]-4,8,10-trioxatricyclo[5.3.0.01,3]decan-2-ol?
The canonical SMILES for (1R,3R,7S)-6-(6-aminopurin-9-yl)-7-methyl-9-[4-(trifluoromethyl)phenyl]-4,8,10-trioxatricyclo[5.3.0.01,3]decan-2-ol is C[C@@]12OC(c3ccc(C(F)(F)F)cc3)O[C@@]13C(O)[C@H]3OCC2n1cnc2c(N)ncnc21.
What is the InChIKey of (1R,3R,7S)-6-(6-aminopurin-9-yl)-7-methyl-9-[4-(trifluoromethyl)phenyl]-4,8,10-trioxatricyclo[5.3.0.01,3]decan-2-ol?
The InChIKey is WEZYGSBZCWNRGB-AYFLOFSXSA-N. The full InChI is InChI=1S/C20H18F3N5O4/c1-18-11(28-8-27-12-15(24)25-7-26-16(12)28)6-30-14-13(29)19(14,18)32-17(31-18)9-2-4-10(5-3-9)20(21,22)23/h2-5,7-8,11,13-14,17,29H,6H2,1H3,(H2,24,25,26)/t11?,13?,14-,17?,18+,19-/m1/s1.
What are the key properties of (1R,3R,7S)-6-(6-aminopurin-9-yl)-7-methyl-9-[4-(trifluoromethyl)phenyl]-4,8,10-trioxatricyclo[5.3.0.01,3]decan-2-ol?
(1R,3R,7S)-6-(6-aminopurin-9-yl)-7-methyl-9-[4-(trifluoromethyl)phenyl]-4,8,10-trioxatricyclo[5.3.0.01,3]decan-2-ol has a molecular weight of 449.39 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7S)-6-(6-aminopurin-9-yl)-7-methyl-9-[4-(trifluoromethyl)phenyl]-4,8,10-trioxatricyclo[5.3.0.01,3]decan-2-ol is sourced from PubChem (CID 143411593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).