3-amino-5-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid

C24H22Cl2N6O5 — CID 22661799

IUPAC3-amino-5-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
SMILESNC1C(C(=O)O)OC(n2cnc3c(NCc4cc(Cl)ccc4OCc4ccc(Cl)cc4)ncnc32)C1O
InChIInChI=1S/C24H22Cl2N6O5/c25-14-3-1-12(2-4-14)9-36-16-6-5-15(26)7-13(16)8-28-21-18-22(30-10-29-21)32(11-31-18)23-19(33)17(27)20(37-23)24(34)35/h1-7,10-11,17,19-20,23,33H,8-9,27H2,(H,34,35)(H,28,29,30)
InChIKeyTWCDPGJFRARTST-UHFFFAOYSA-N
MW545.38 g/mol
LogP2.99
Rot. Bonds8

About 3-amino-5-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid

3-amino-5-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid (PubChem CID 22661799) has the molecular formula C24H22Cl2N6O5 and a molecular weight of 545.38 g/mol. Its IUPAC name is 3-amino-5-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
PubChem CID22661799
Molecular FormulaC24H22Cl2N6O5
Molecular Weight545.38 g/mol
Exact Mass544.10
IUPAC Name3-amino-5-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
SMILESNC1C(C(=O)O)OC(n2cnc3c(NCc4cc(Cl)ccc4OCc4ccc(Cl)cc4)ncnc32)C1O
InChIInChI=1S/C24H22Cl2N6O5/c25-14-3-1-12(2-4-14)9-36-16-6-5-15(26)7-13(16)8-28-21-18-22(30-10-29-21)32(11-31-18)23-19(33)17(27)20(37-23)24(34)35/h1-7,10-11,17,19-20,23,33H,8-9,27H2,(H,34,35)(H,28,29,30)
InChIKeyTWCDPGJFRARTST-UHFFFAOYSA-N
XLogP2.99
TPSA157.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.38
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

3-amino-5-[6-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 22661821
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-[[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-[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
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-4-hydroxy-5-[6-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]purin-9-yl]oxolane-2-carboxylic acid
CID 139933098
(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-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
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-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
(2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 90707530

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?
The IUPAC name of 3-amino-5-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid (CID 22661799) is 3-amino-5-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?
The canonical SMILES for 3-amino-5-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid is NC1C(C(=O)O)OC(n2cnc3c(NCc4cc(Cl)ccc4OCc4ccc(Cl)cc4)ncnc32)C1O.
What is the InChIKey of 3-amino-5-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?
The InChIKey is TWCDPGJFRARTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O5/c25-14-3-1-12(2-4-14)9-36-16-6-5-15(26)7-13(16)8-28-21-18-22(30-10-29-21)32(11-31-18)23-19(33)17(27)20(37-23)24(34)35/h1-7,10-11,17,19-20,23,33H,8-9,27H2,(H,34,35)(H,28,29,30).
What are the key properties of 3-amino-5-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?
3-amino-5-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid has a molecular weight of 545.38 g/mol, XLogP of 2.99, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 22661799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).