3-amino-5-[2-chloro-6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide

C18H18Cl3N7O3 — CID 85337284

IUPAC3-amino-5-[2-chloro-6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)C1OC(n2cnc3c(NCc4cc(Cl)ccc4Cl)nc(Cl)nc32)C(O)C1N
InChIInChI=1S/C18H18Cl3N7O3/c1-23-16(30)13-10(22)12(29)17(31-13)28-6-25-11-14(26-18(21)27-15(11)28)24-5-7-4-8(19)2-3-9(7)20/h2-4,6,10,12-13,17,29H,5,22H2,1H3,(H,23,30)(H,24,26,27)
InChIKeyWAPAFOGNJJEGBH-UHFFFAOYSA-N
MW486.75 g/mol
LogP1.73
Rot. Bonds5

About 3-amino-5-[2-chloro-6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide

3-amino-5-[2-chloro-6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (PubChem CID 85337284) has the molecular formula C18H18Cl3N7O3 and a molecular weight of 486.75 g/mol. Its IUPAC name is 3-amino-5-[2-chloro-6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[2-chloro-6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
PubChem CID85337284
Molecular FormulaC18H18Cl3N7O3
Molecular Weight486.75 g/mol
Exact Mass485.05
IUPAC Name3-amino-5-[2-chloro-6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)C1OC(n2cnc3c(NCc4cc(Cl)ccc4Cl)nc(Cl)nc32)C(O)C1N
InChIInChI=1S/C18H18Cl3N7O3/c1-23-16(30)13-10(22)12(29)17(31-13)28-6-25-11-14(26-18(21)27-15(11)28)24-5-7-4-8(19)2-3-9(7)20/h2-4,6,10,12-13,17,29H,5,22H2,1H3,(H,23,30)(H,24,26,27)
InChIKeyWAPAFOGNJJEGBH-UHFFFAOYSA-N
XLogP1.73
TPSA140.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.75
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(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-5-[6-[[5-chloro-2-(2-oxo-2-piperazin-1-ylethoxy)phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 11962166
(2S,3S,4R,5R)-3-(carbamoylamino)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 11758072
3-amino-5-[6-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 22661821
3-amino-5-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 22661799
5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56674033
(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)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-[(3-chlorophenyl)methyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 44593259
(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,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide
CID 167153435
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(3-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153248
5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465171

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-chloro-6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of 3-amino-5-[2-chloro-6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (CID 85337284) is 3-amino-5-[2-chloro-6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for 3-amino-5-[2-chloro-6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for 3-amino-5-[2-chloro-6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is CNC(=O)C1OC(n2cnc3c(NCc4cc(Cl)ccc4Cl)nc(Cl)nc32)C(O)C1N.
What is the InChIKey of 3-amino-5-[2-chloro-6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is WAPAFOGNJJEGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3N7O3/c1-23-16(30)13-10(22)12(29)17(31-13)28-6-25-11-14(26-18(21)27-15(11)28)24-5-7-4-8(19)2-3-9(7)20/h2-4,6,10,12-13,17,29H,5,22H2,1H3,(H,23,30)(H,24,26,27).
What are the key properties of 3-amino-5-[2-chloro-6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
3-amino-5-[2-chloro-6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 486.75 g/mol, XLogP of 1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-chloro-6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 85337284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).