4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[[(3S)-oxolan-3-yl]amino]purin-6-yl]oxymethyl]benzonitrile

C22H24N6O5 — CID 174344849

IUPAC4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[[(3S)-oxolan-3-yl]amino]purin-6-yl]oxymethyl]benzonitrile
SMILESC[C@H]1O[C@@H](n2c(N[C@H]3CCOC3)nc3c(OCc4ccc(C#N)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H24N6O5/c1-12-17(29)18(30)21(33-12)28-19-16(27-22(28)26-15-6-7-31-10-15)20(25-11-24-19)32-9-14-4-2-13(8-23)3-5-14/h2-5,11-12,15,17-18,21,29-30H,6-7,9-10H2,1H3,(H,26,27)/t12-,15+,17-,18-,21-/m1/s1
InChIKeyVNSNEYILPVKPAT-MRBQYWCKSA-N
MW452.47 g/mol
LogP1.12
Rot. Bonds6

About 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[[(3S)-oxolan-3-yl]amino]purin-6-yl]oxymethyl]benzonitrile

4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[[(3S)-oxolan-3-yl]amino]purin-6-yl]oxymethyl]benzonitrile (PubChem CID 174344849) has the molecular formula C22H24N6O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[[(3S)-oxolan-3-yl]amino]purin-6-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[[(3S)-oxolan-3-yl]amino]purin-6-yl]oxymethyl]benzonitrile
PubChem CID174344849
Molecular FormulaC22H24N6O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[[(3S)-oxolan-3-yl]amino]purin-6-yl]oxymethyl]benzonitrile
SMILESC[C@H]1O[C@@H](n2c(N[C@H]3CCOC3)nc3c(OCc4ccc(C#N)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H24N6O5/c1-12-17(29)18(30)21(33-12)28-19-16(27-22(28)26-15-6-7-31-10-15)20(25-11-24-19)32-9-14-4-2-13(8-23)3-5-14/h2-5,11-12,15,17-18,21,29-30H,6-7,9-10H2,1H3,(H,26,27)/t12-,15+,17-,18-,21-/m1/s1
InChIKeyVNSNEYILPVKPAT-MRBQYWCKSA-N
XLogP1.12
TPSA147.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[[(3S)-oxolan-3-yl]amino]purin-6-yl]oxymethyl]benzonitrile with MolForge

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Related Compounds

4-[[8-[[(1R)-3,3-difluorocyclopentyl]amino]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]oxymethyl]benzonitrile
CID 171816609
4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[(2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)methylamino]purin-6-yl]oxymethyl]benzonitrile
CID 171816691
(2R,3R,4S,5R)-2-[8-(cyclopentylamino)-6-[[4-(difluoromethoxy)phenyl]methoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 174342882
(2R,3R,4S,5R)-2-[6-[[4-(difluoromethoxy)phenyl]methoxy]-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol
CID 174344081
4-[[(2R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile
CID 57469399
4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile
CID 25195348
4-[[(2R,3R,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile
CID 57469398
(2R,3R,4S,5R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816588
6-[(4-chlorophenyl)methoxy]-9-methyl-N-(oxolan-3-ylmethyl)purin-8-amine
CID 171816529
(2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816455
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(ethylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 20592056
(2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol
CID 171816570

Frequently Asked Questions

What is the IUPAC name of 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[[(3S)-oxolan-3-yl]amino]purin-6-yl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[[(3S)-oxolan-3-yl]amino]purin-6-yl]oxymethyl]benzonitrile (CID 174344849) is 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[[(3S)-oxolan-3-yl]amino]purin-6-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[[(3S)-oxolan-3-yl]amino]purin-6-yl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[[(3S)-oxolan-3-yl]amino]purin-6-yl]oxymethyl]benzonitrile is C[C@H]1O[C@@H](n2c(N[C@H]3CCOC3)nc3c(OCc4ccc(C#N)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[[(3S)-oxolan-3-yl]amino]purin-6-yl]oxymethyl]benzonitrile?
The InChIKey is VNSNEYILPVKPAT-MRBQYWCKSA-N. The full InChI is InChI=1S/C22H24N6O5/c1-12-17(29)18(30)21(33-12)28-19-16(27-22(28)26-15-6-7-31-10-15)20(25-11-24-19)32-9-14-4-2-13(8-23)3-5-14/h2-5,11-12,15,17-18,21,29-30H,6-7,9-10H2,1H3,(H,26,27)/t12-,15+,17-,18-,21-/m1/s1.
What are the key properties of 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[[(3S)-oxolan-3-yl]amino]purin-6-yl]oxymethyl]benzonitrile?
4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[[(3S)-oxolan-3-yl]amino]purin-6-yl]oxymethyl]benzonitrile has a molecular weight of 452.47 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[[(3S)-oxolan-3-yl]amino]purin-6-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 174344849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).