(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

C25H31ClN8O6 — CID 23523331

IUPAC(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
SMILESCNC1CCN(C(=O)COc2ccc(Cl)cc2CNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)O)[C@@H](N)[C@H]2O)CC1
InChIInChI=1S/C25H31ClN8O6/c1-28-15-4-6-33(7-5-15)17(35)10-39-16-3-2-14(26)8-13(16)9-29-22-19-23(31-11-30-22)34(12-32-19)24-20(36)18(27)21(40-24)25(37)38/h2-3,8,11-12,15,18,20-21,24,28,36H,4-7,9-10,27H2,1H3,(H,37,38)(H,29,30,31)/t18-,20+,21-,24+/m0/s1
InChIKeyWFUPTZAIOMAOSE-KKMBPYAXSA-N
MW575.03 g/mol
LogP0.35
Rot. Bonds9

About (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

(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 (PubChem CID 23523331) has the molecular formula C25H31ClN8O6 and a molecular weight of 575.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23523331
Molecular FormulaC25H31ClN8O6
Molecular Weight575.03 g/mol
Exact Mass574.21
IUPAC Name(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
SMILESCNC1CCN(C(=O)COc2ccc(Cl)cc2CNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)O)[C@@H](N)[C@H]2O)CC1
InChIInChI=1S/C25H31ClN8O6/c1-28-15-4-6-33(7-5-15)17(35)10-39-16-3-2-14(26)8-13(16)9-29-22-19-23(31-11-30-22)34(12-32-19)24-20(36)18(27)21(40-24)25(37)38/h2-3,8,11-12,15,18,20-21,24,28,36H,4-7,9-10,27H2,1H3,(H,37,38)(H,29,30,31)/t18-,20+,21-,24+/m0/s1
InChIKeyWFUPTZAIOMAOSE-KKMBPYAXSA-N
XLogP0.35
TPSA189.98 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.03
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

3-amino-5-[6-[[5-chloro-2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 22661942
(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-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 22661799
(2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 23523404
3-amino-5-[6-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 22661821
5-[6-[[2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]methylamino]purin-9-yl]-3-azido-4-hydroxyoxolane-2-carboxylic acid
CID 22662054
(2S,3S,4R,5R)-3-amino-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 23523351
(2S,3S,4R,5R)-3-amino-5-[6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 11442248
3-azido-5-[6-[[5-chloro-2-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 22661841
carbamoyl 3-amino-5-[6-[(5-chloro-2-phenylmethoxyphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylate
CID 174454365
(2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dimethylphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 139933079
(2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 91416923

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC1CCN(C(=O)COc2ccc(Cl)cc2CNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)O)[C@@H](N)[C@H]2O)CC1.
What is the InChIKey of (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?
The InChIKey is WFUPTZAIOMAOSE-KKMBPYAXSA-N. The full InChI is InChI=1S/C25H31ClN8O6/c1-28-15-4-6-33(7-5-15)17(35)10-39-16-3-2-14(26)8-13(16)9-29-22-19-23(31-11-30-22)34(12-32-19)24-20(36)18(27)21(40-24)25(37)38/h2-3,8,11-12,15,18,20-21,24,28,36H,4-7,9-10,27H2,1H3,(H,37,38)(H,29,30,31)/t18-,20+,21-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 575.03 g/mol, XLogP of 0.35, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23523331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).