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

C22H25N9O4 — CID 171816691

IUPAC4-[[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
SMILESC[C@H]1O[C@@H](n2c(NCC3=NCN(C)N3)nc3c(OCc4ccc(C#N)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H25N9O4/c1-12-17(32)18(33)21(35-12)31-19-16(28-22(31)24-8-15-27-11-30(2)29-15)20(26-10-25-19)34-9-14-5-3-13(7-23)4-6-14/h3-6,10,12,17-18,21,32-33H,8-9,11H2,1-2H3,(H,24,28)(H,27,29)/t12-,17-,18-,21-/m1/s1
InChIKeyAACMKDZHZHVBKS-CNZTYRRKSA-N
MW479.50 g/mol
LogP0.13
Rot. Bonds7

About 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

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 (PubChem CID 171816691) has the molecular formula C22H25N9O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID171816691
Molecular FormulaC22H25N9O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC Name4-[[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
SMILESC[C@H]1O[C@@H](n2c(NCC3=NCN(C)N3)nc3c(OCc4ccc(C#N)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H25N9O4/c1-12-17(32)18(33)21(35-12)31-19-16(28-22(31)24-8-15-27-11-30(2)29-15)20(26-10-25-19)34-9-14-5-3-13(7-23)4-6-14/h3-6,10,12,17-18,21,32-33H,8-9,11H2,1-2H3,(H,24,28)(H,27,29)/t12-,17-,18-,21-/m1/s1
InChIKeyAACMKDZHZHVBKS-CNZTYRRKSA-N
XLogP0.13
TPSA165.97 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

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
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
(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-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816427
(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-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816455
(2R,3R,4S,5R)-2-[6-amino-8-[(4-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737955
(2R,3R,4S,5R)-2-[8-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816509
6-[(4-chlorophenyl)methoxy]-9-methyl-N-(oxolan-3-ylmethyl)purin-8-amine
CID 171816529

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1O[C@@H](n2c(NCC3=NCN(C)N3)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-[(2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)methylamino]purin-6-yl]oxymethyl]benzonitrile?
The InChIKey is AACMKDZHZHVBKS-CNZTYRRKSA-N. The full InChI is InChI=1S/C22H25N9O4/c1-12-17(32)18(33)21(35-12)31-19-16(28-22(31)24-8-15-27-11-30(2)29-15)20(26-10-25-19)34-9-14-5-3-13(7-23)4-6-14/h3-6,10,12,17-18,21,32-33H,8-9,11H2,1-2H3,(H,24,28)(H,27,29)/t12-,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-[(2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)methylamino]purin-6-yl]oxymethyl]benzonitrile?
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 has a molecular weight of 479.50 g/mol, XLogP of 0.13, 7 rotatable bonds, 4 hydrogen bond donors, and 13 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-[(2-methyl-1,3-dihydro-1,2,4-triazol-5-yl)methylamino]purin-6-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 171816691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).