AG002K35

209216-23-9 | 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-, hydrate (1:1)

AG002K35

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CAS Number	209216-23-9
Catalog Number	AG002K35(AGN-PC-0QWPXR)
Chemical Name	6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-, hydrate (1:1)
EC Number	606-668-5
IUPAC Name	2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
InChI	InChI=1S/C12H15N5O3.H2O/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20;/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20);1H2/t6-,7-,8-;/m0./s1
InChI Key	YXPVEXCTPGULBZ-WQYNNSOESA-N
MDL Number	MFCD00907887
Molecular Formula	C12H17N5O4
Molecular Weight	295.2945
SMILES	O=C1NC(N)=NC2=C1N=CN2[C@@H]3C([C@H](CO)[C@@H](O)C3)=C.[H]O[H]
UNII	5968Y6H45M
Synonyms	Baraclude, entecavir, Entecavir hydrate, entecavir monohydrate, 209216-23-9, Entecavir (monohydrate), UNII-5968Y6H45M, 9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)guanine monohydrate, 5968Y6H45M, Baraclude (TN), 2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1,9-dihydro-6H-purin-6-one--water (1/1), Entecavir (USAN), Entecavir hydrate (JAN), SQ 34676, BMS-200475-01, Entecavir hydrate;, 2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate, AK-96403, Entecavir hydrate,Baraclude, Entecavir monohydrate, 99%, SCHEMBL28647, cc-151, CHEBI:59902, C12H15N5O3.H2O, YXPVEXCTPGULBZ-WQYNNSOESA-N, ACT04746, KS-00000G4V, ABP001044, FC0014, HY-13623A, MFCD09754448, AKOS015895046, AM90299, API0024618, CS-1783, DS-0549, MP-1495, AS-15414, BC225392, P238, BMS 200475-01, AB0005697, AB0016889, AX8127328, TL8000933, R3-08, SW220132-1, D04008, Q-101311, 2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2- methylenecyclopentyl]-6H-purin-6-one monohydrate, 2-amino-9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-1H-purin-6(9H)-one hydrate; Entecavir hydrate, 2-amino-9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-3H-purin-6(9H)-one hydrate, 6H-Purin-6-one, 2-amino-1,9-dihydro-9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)- monohydrate, 6H-Purin-6-one, 2-amino-1,9-dihydro-9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-, monohydrate, Entecavir, Everolimus, Baraclude, Entecavir (INN), Entecavir [USAN:INN], D0KR2J, BMS-200475, ACN-034366, CS-O-00229, SQ-34676, 2193H, Entecavir hydrate, 97%, a nucleoside analog that inhibits reverse transcription - 1G 1g, 142217-69-4, 159351-69-6, 170791-09-0, 2-amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-6H-purin-6-one, 2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-6H-purin-6-one monohydrate, 2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1,9-dihydro-6H-purin-6-one, 2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1,9-dihydro-6H-purin-6-one-water (1/1), 2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3H-purin-6-one, 6-H-Purin-6-one-,2-amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl], 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-, hydrate (1:1), ETV,

Complexity	480
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	295.128g/mol
Formal Charge	0
Heavy Atom Count	21
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	295.299g/mol
Monoisotopic Mass	295.128g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	127A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number