AG00IKID

39809-25-1 | 2-amino-9-[1,1,2,2-tetradeuterio-4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one

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CAS Number	39809-25-1
Catalog Number	AG00IKID(AGN-PC-0JEKWX)
Chemical Name	2-amino-9-[1,1,2,2-tetradeuterio-4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one
IUPAC Name	2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one
InChI	InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
InChI Key	JNTOCHDNEULJHD-UHFFFAOYSA-N
MDL Number	MFCD00866931
Molecular Formula	C10H15N5O3
Molecular Weight	253.2578
NSC Number	759624
SMILES	O=C1N=C(NC2=C1N=CN2CCC(CO)CO)N
UNII	359HUE8FJC
Synonyms	9-(4-hydroxy-3-hydroxymethylbut-1-yl)guanine, BRL 39123, BRL-39123, Denavir, penciclovir, Penciclovir Visfarm, penciclovir, monosodium salt, penciclovir, monosodium salt, monohydrate, Vectavir, penciclovir, 39809-25-1, Denavir, Penciclovirum, Vectavir, Penciclovirum [INN-Latin], BRL 39123, BRL-39123, Pencyclovir, 9-(4-Hydroxy-3-(hydroxymethyl)butyl)guanine, Penciceovir, Penciclovir [USAN:INN:BAN], 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one, UNII-359HUE8FJC, 9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-YL)GUANINE, CCRIS 9213, PE2, 9-(4-hydroxy-3-hydroxymethylbut-1-yl)guanine, Denavir (TN), 9-(4-hydroxy-3-hydroxymethylbut-1-yl)-guanine, 9-[4-hydroxy-3-(hydroxymethyl)but-1-yl]guanine, 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3,9-dihydropurin-6-one, 359HUE8FJC, CHEMBL1540, CHEBI:7956, 9-[4-Hydroxy-3-(hydroxymethyl)butyl]guanine, C10H15N5O3, 2-Amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)butyl]-6H-purin-6-one, 9-[2-hydroxy-1-(hydroxymethyl)-ethoxymethyl]guanine, NCGC00164630-01, 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1,9-dihydro-6H-purin-6-one, 6H-Purin-6-one, 2-amino-1,9-dihydro-9-(4-hydroxy-3-(hydroxymethyl)butyl)-, DSSTox_CID_26491, DSSTox_RID_81662, DSSTox_GSID_46491, Adenovir, 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one, 2-amino-9-(4-hydroxy-3-(hydroxymethyl)butyl)-1,9-dihydro-6H-purin-6-one, SMR000466317, CAS-39809-25-1, SR-05000001512, Penciclovir (USAN/INN), HSDB 8123, Penciclovir,(S), 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)butyl]-, IN1162, MB2488, AC1L1ITE, SCHEMBL3494, Penciclovir-d4 (deuterated), MLS000759422, MLS001424110, ZINC1899, DTXSID9046491, SCHEMBL19236307, CTK8G2293, VSA 671, JNTOCHDNEULJHD-UHFFFAOYSA-N, HMS2051D06, HMS2090H11, HMS2232A11, HMS3371P04, HMS3393D06, HMS3652H07, HMS3713P14, Pharmakon1600-01502320, BCP13112, KS-00000GW1, Tox21_112248, 2-amino-9-(4-hydroxy-3-(hydroxymethyl)butyl)-3H-purin-6(9H)-one, BDBM50210804, MFCD00866931, NSC759624, s4184, AKOS007930676, AKOS026750166, Tox21_112248_1, AC-8067, AN-8357, API0003773, CCG-101000, CCG-213029, CS-1355, DB00299, KS-5016, NC00250, NSC-759624, NCGC00263533-01, NCGC00386270-02, AK546699, BC201722, CPD000466317, HY-17424, SAM001246580, SC-13987, ZB000435, LS-127198, FT-0080010, FT-0601627, P2164, SW197630-2, C07417, D05407, J90026, W-5154, AB00698242-05, AB01275514-01, AB01275514_02, AB01566918_01, 809P251, A824740, C-15663, SR-01000763121, I14-2420, SR-01000763121-3, SR-05000001512-1, SR-05000001512-2, 2-[2-(2-Amino-6-hydroxy-purin-9-yl)-ethyl]-propane-1,3-diol, 2-amino-9-(4-hydroxy-3-(hydroxymethyl)butyl)-1H-purin-6(9H)-one, 2-azanyl-9-[3-(hydroxymethyl)-4-oxidanyl-butyl]-3H-purin-6-one, 2-Amino-9-(4-hydroxy-3-hydroxymethyl-butyl)-1,9-dihydro-purin-6-one, 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-6,9-dihydro-3H-purin-6-one, 2-Amino-9-(4-hydroxy-3-hydroxymethyl-butyl)-1,9-dihydro-purin-6-one (PCV), 2-Amino-9-(4-hydroxy-3-hydroxymethyl-butyl)-1,9-dihydro-purin-6-one(PCV, Penciclovir), Penciclovir-d4, Penciclovir sodium, Penciclovir Visfarm, D07BYK, D0M1EQ, penciclovir, monosodium salt, Penciclovir [USAN:BAN:INN], CID4725, Penciclovir & Human interferon-beta, MFCD15142866, Penciclovir & Human interferon-alpha, Penciclovir & Human interferon-gamma, C10-H15-N5-O3, CS-O-11709, penciclovir, monosodium salt, monohydrate, B1809, C053539, PCV, 1020719-72-5, 6H-Purin-6-one, 2-amino-1,9-dihydro-9-(4-hydroxy-3-(hydroxymethyl)butyl)-& Human interferon-alpha, 6H-Purin-6-one, 2-amino-1,9-dihydro-9-(4-hydroxy-3-(hydroxymethyl)butyl)-& Human interferon-beta, 6H-Purin-6-one, 2-amino-1,9-dihydro-9-(4-hydroxy-3-(hydroxymethyl)butyl)-& Human interferon-gamma,

Complexity	344
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	253.117g/mol
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	253.262g/mol
Monoisotopic Mass	253.117g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	126A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-1.9

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number