AG001HZI

142217-81-0 | 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(1S,3R,4S)-2-methylene-4-(phenylmethoxy)-3-[(phenylmethoxy)methyl]cyclopentyl]-

AG001HZI

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CAS Number	142217-81-0
Catalog Number	AG001HZI(AGN-PC-0PS0NR)
Chemical Name	6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(1S,3R,4S)-2-methylene-4-(phenylmethoxy)-3-[(phenylmethoxy)methyl]cyclopentyl]-
IUPAC Name	2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-1H-purin-6-one
InChI	InChI=1S/C26H27N5O3/c1-17-20(15-33-13-18-8-4-2-5-9-18)22(34-14-19-10-6-3-7-11-19)12-21(17)31-16-28-23-24(31)29-26(27)30-25(23)32/h2-11,16,20-22H,1,12-15H2,(H3,27,29,30,32)/t20-,21-,22-/m0/s1
InChI Key	KROVOOOAPHSWCR-FKBYEOEOSA-N
MDL Number	MFCD11977291
Molecular Formula	C26H27N5O3
Molecular Weight	457.5243
SMILES	NC=1NC(C=2N=CN(C2N1)[C@@H]1C([C@@H]([C@H](C1)OCC1=CC=CC=C1)COCC1=CC=CC=C1)=C)=O
UNII	IEC6P1L62X
Synonyms	142217-81-0, 2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl]-6H-purin-6-one, Entecavir-9, UNII-IEC6P1L62X, 2-Amino-9-((1S,3R,4S)-4-(benzyloxy)-3-((benzyloxy)methyl)-2-methylenecyclopentyl)-1H-purin-6(9H)-one, IEC6P1L62X, 2-Amino-1,9-dihydro-9-[(1S,3R,4S)-2-methylene-4-(phenylmethoxy)-3-[(phenylmethoxy)methyl]cyclopentyl]-6H-purin-6-one, 2-Amino-9-((1S,3R,4S)-4-(benzyloxy)-3-((benzyloxy)-methyl)-2-methylenecyclopentyl)-1H-purin-6(9H)-one, 6H-Purin-6-one,2-amino-1,9-dihydro-9-[(1S,3R,4S)-2-methylene-4-(phenylmethoxy)-3-[(phenylmethoxy)methyl]cyclopentyl]-, 3',5'-Di-O-benzyl Entecavir, AK-95996, rin-6-one, 3',5'-Di-O-Benzylentecavir, SCHEMBL8781248, CTK4C2996, KS-00000HVW, Entecavir Intermediate VIII Isomer, AN-943, ANW-58056, CE0041, MFCD11977291, ZINC34498392, AKOS015896700, AKOS025402354, AC-8329, AM84385, 2-Amino-1,9-dihydro-9-((1S,3R,4S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylene cyclopentyl)-6H-purine-6-one, 2-Amino-1,9-dihydro-9-(4-(benzyloxy)-3-(benzyloxymethyl)-2-methylene cyclopentyl)-6H-purine-6-one, (1S,3R,4S)-, AJ-88945, DS-18052, SC-45200, AX8161493, R3-07, X6283, 217A810, I06-2225, W-205570, 2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-(benzyloxy)-3-, 2-amino-9-((1S,3R,4S)-4-(benzyloxy)-3-((benzyloxy)methyl)-2-methylenecyclopentyl)-1,9-dihydro-6H-pu, 2-amino-9-((1S,3R,4S)-4-(benzyloxy)-3-((benzyloxy)methyl)-2-methylenecyclopentyl)-1,9-dihydro-6H-purin-6-one, 2-amino-9-((1s,3r,4s)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl)-1h-purin-6(9h)-one, 2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-1H-purin-6-one, 2-amino-9-[(1S,3R,4S)-4-benzyloxy-3-(benzyloxymethyl)-2-methylene-cyclopentyl]-3H-purin-6-one, Entecavir intermediates A, KROVOOOAPHSWCR-FKBYEOEOSA-N, C26H27N5O3, 2-amino-n-(4-bromophenyl)benzamide, RW2439, ACN-039765, 6H-Purin-6-one, 2-amino-1,9-dihydro-9-((1S,3R,4S)-2-methylene-4-(phenylmethoxy)-3-((phenylmethoxy)methyl)cyclopentyl)-, (1S,3R,4S)-2-Amino-9-[4-(benzyloxy)-3-(benzyloxymethyl)-2-methylidenecyclopentyl]-3H-purin-6-one, 2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-(benzyloxy)-3-(benzyloxy methyl)-2-methylenecyclopentyl]-6H-purin-6-one, 2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-3H-purin-6-one, 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(1S,3R,4S)-2-methylene-4-(phenylmethoxy)-3-[(phenylmethoxy)methyl]cyclopentyl]-,

Complexity	762
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	457.211g/mol
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	457.534g/mol
Monoisotopic Mass	457.211g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	104A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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