(2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid

C19H22N6O4 — CID 139933079

IUPAC(2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
SMILESCc1ccc(C)c(CNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)O)[C@@H](N)[C@H]2O)c1
InChIInChI=1S/C19H22N6O4/c1-9-3-4-10(2)11(5-9)6-21-16-13-17(23-7-22-16)25(8-24-13)18-14(26)12(20)15(29-18)19(27)28/h3-5,7-8,12,14-15,18,26H,6,20H2,1-2H3,(H,27,28)(H,21,22,23)/t12-,14+,15-,18+/m0/s1
InChIKeyCLNUWEHVXXRNRO-WLLUSJSYSA-N
MW398.42 g/mol
LogP0.73
Rot. Bonds5

About (2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid

(2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid (PubChem CID 139933079) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
PubChem CID139933079
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name(2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
SMILESCc1ccc(C)c(CNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)O)[C@@H](N)[C@H]2O)c1
InChIInChI=1S/C19H22N6O4/c1-9-3-4-10(2)11(5-9)6-21-16-13-17(23-7-22-16)25(8-24-13)18-14(26)12(20)15(29-18)19(27)28/h3-5,7-8,12,14-15,18,26H,6,20H2,1-2H3,(H,27,28)(H,21,22,23)/t12-,14+,15-,18+/m0/s1
InChIKeyCLNUWEHVXXRNRO-WLLUSJSYSA-N
XLogP0.73
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

3-amino-5-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 22661799
3-amino-5-[6-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 22661821
(2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 23523331
(2S,3S,4R,5R)-3-amino-5-[6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 11442248
(2S,3S,4R,5R)-3-amino-4-hydroxy-5-[6-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]purin-9-yl]oxolane-2-carboxylic acid
CID 139933098
carbamoyl 3-amino-5-[6-[(5-chloro-2-phenylmethoxyphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylate
CID 174454365
(2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid
CID 46874219
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-hydroxy-4-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 71253871
(3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877085
3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid
CID 46876336
(2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-(2-oxo-2-piperazin-1-ylethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 11962166
3-amino-5-[2-chloro-6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 85337284

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid (CID 139933079) is (2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid is Cc1ccc(C)c(CNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)O)[C@@H](N)[C@H]2O)c1.
What is the InChIKey of (2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?
The InChIKey is CLNUWEHVXXRNRO-WLLUSJSYSA-N. The full InChI is InChI=1S/C19H22N6O4/c1-9-3-4-10(2)11(5-9)6-21-16-13-17(23-7-22-16)25(8-24-13)18-14(26)12(20)15(29-18)19(27)28/h3-5,7-8,12,14-15,18,26H,6,20H2,1-2H3,(H,27,28)(H,21,22,23)/t12-,14+,15-,18+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?
(2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid has a molecular weight of 398.42 g/mol, XLogP of 0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 139933079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).