3-[6-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]oxy-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-one

C22H31N5O6 — CID 46874411

IUPAC3-[6-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]oxy-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-one
SMILESCC1(C)C2CCC(C(=O)CCOc3nc(N)c4ncn(C5O[C@@H](CO)[C@H](O)[C@@H]5O)c4n3)C1C2
InChIInChI=1S/C22H31N5O6/c1-22(2)10-3-4-11(12(22)7-10)13(29)5-6-32-21-25-18(23)15-19(26-21)27(9-24-15)20-17(31)16(30)14(8-28)33-20/h9-12,14,16-17,20,28,30-31H,3-8H2,1-2H3,(H2,23,25,26)/t10?,11?,12?,14-,16-,17-,20?/m0/s1
InChIKeyFTDMBMYJUDDWSO-SQMXWIIPSA-N
MW461.52 g/mol
LogP0.43
Rot. Bonds7

About 3-[6-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]oxy-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-one

3-[6-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]oxy-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-one (PubChem CID 46874411) has the molecular formula C22H31N5O6 and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-[6-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]oxy-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-one.

Molecular Properties

Compound Name3-[6-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]oxy-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-one
PubChem CID46874411
Molecular FormulaC22H31N5O6
Molecular Weight461.52 g/mol
Exact Mass461.23
IUPAC Name3-[6-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]oxy-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-one
SMILESCC1(C)C2CCC(C(=O)CCOc3nc(N)c4ncn(C5O[C@@H](CO)[C@H](O)[C@@H]5O)c4n3)C1C2
InChIInChI=1S/C22H31N5O6/c1-22(2)10-3-4-11(12(22)7-10)13(29)5-6-32-21-25-18(23)15-19(26-21)27(9-24-15)20-17(31)16(30)14(8-28)33-20/h9-12,14,16-17,20,28,30-31H,3-8H2,1-2H3,(H2,23,25,26)/t10?,11?,12?,14-,16-,17-,20?/m0/s1
InChIKeyFTDMBMYJUDDWSO-SQMXWIIPSA-N
XLogP0.43
TPSA165.84 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[6-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]oxy-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-one with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(6-amino-2-propoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bicyclo[2.2.1]heptane
CID 121486738
2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842857
(3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874471
(2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 42641151
2-(6-amino-2-cyclohexyloxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842853
(2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 91141880
(3R,4S,5R)-2-[6-amino-2-[2-(2-methoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876732
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]oxy-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-one?
The IUPAC name of 3-[6-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]oxy-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-one (CID 46874411) is 3-[6-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]oxy-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-one.
What is the SMILES notation for 3-[6-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]oxy-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-one?
The canonical SMILES for 3-[6-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]oxy-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-one is CC1(C)C2CCC(C(=O)CCOc3nc(N)c4ncn(C5O[C@@H](CO)[C@H](O)[C@@H]5O)c4n3)C1C2.
What is the InChIKey of 3-[6-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]oxy-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-one?
The InChIKey is FTDMBMYJUDDWSO-SQMXWIIPSA-N. The full InChI is InChI=1S/C22H31N5O6/c1-22(2)10-3-4-11(12(22)7-10)13(29)5-6-32-21-25-18(23)15-19(26-21)27(9-24-15)20-17(31)16(30)14(8-28)33-20/h9-12,14,16-17,20,28,30-31H,3-8H2,1-2H3,(H2,23,25,26)/t10?,11?,12?,14-,16-,17-,20?/m0/s1.
What are the key properties of 3-[6-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]oxy-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-one?
3-[6-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]oxy-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-one has a molecular weight of 461.52 g/mol, XLogP of 0.43, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]oxy-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)propan-1-one is sourced from PubChem (CID 46874411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).