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

C19H22ClN7O4 — CID 11442248

IUPAC(2S,3S,4R,5R)-3-amino-5-[6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OC)ncnc32)[C@H](O)[C@@H]1N
InChIInChI=1S/C19H22ClN7O4/c1-22-18(29)15-12(21)14(28)19(31-15)27-8-26-13-16(24-7-25-17(13)27)23-6-9-5-10(20)3-4-11(9)30-2/h3-5,7-8,12,14-15,19,28H,6,21H2,1-2H3,(H,22,29)(H,23,24,25)/t12-,14+,15-,19+/m0/s1
InChIKeyOBUJENSIVMMWJQ-OUFKLWKOSA-N
MW447.88 g/mol
LogP0.43
Rot. Bonds6

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

(2S,3S,4R,5R)-3-amino-5-[6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (PubChem CID 11442248) has the molecular formula C19H22ClN7O4 and a molecular weight of 447.88 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3-amino-5-[6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-3-amino-5-[6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
PubChem CID11442248
Molecular FormulaC19H22ClN7O4
Molecular Weight447.88 g/mol
Exact Mass447.14
IUPAC Name(2S,3S,4R,5R)-3-amino-5-[6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OC)ncnc32)[C@H](O)[C@@H]1N
InChIInChI=1S/C19H22ClN7O4/c1-22-18(29)15-12(21)14(28)19(31-15)27-8-26-13-16(24-7-25-17(13)27)23-6-9-5-10(20)3-4-11(9)30-2/h3-5,7-8,12,14-15,19,28H,6,21H2,1-2H3,(H,22,29)(H,23,24,25)/t12-,14+,15-,19+/m0/s1
InChIKeyOBUJENSIVMMWJQ-OUFKLWKOSA-N
XLogP0.43
TPSA149.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4R,5R)-3-amino-5-[6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide with MolForge

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Related Compounds

(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-azido-5-[6-[[5-chloro-2-[(2,5-dimethoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 91519420
3-amino-5-[2-chloro-6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 85337284
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-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 23523351
carbamoyl 3-amino-5-[6-[(5-chloro-2-phenylmethoxyphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylate
CID 174454365
(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
(2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 91391034
(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
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
3-azido-5-[6-[[5-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 91208682

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3-amino-5-[6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-3-amino-5-[6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (CID 11442248) is (2S,3S,4R,5R)-3-amino-5-[6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-3-amino-5-[6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-3-amino-5-[6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OC)ncnc32)[C@H](O)[C@@H]1N.
What is the InChIKey of (2S,3S,4R,5R)-3-amino-5-[6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is OBUJENSIVMMWJQ-OUFKLWKOSA-N. The full InChI is InChI=1S/C19H22ClN7O4/c1-22-18(29)15-12(21)14(28)19(31-15)27-8-26-13-16(24-7-25-17(13)27)23-6-9-5-10(20)3-4-11(9)30-2/h3-5,7-8,12,14-15,19,28H,6,21H2,1-2H3,(H,22,29)(H,23,24,25)/t12-,14+,15-,19+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-3-amino-5-[6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
(2S,3S,4R,5R)-3-amino-5-[6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 447.88 g/mol, XLogP of 0.43, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-3-amino-5-[6-[(5-chloro-2-methoxyphenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 11442248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).