2-amino-9-[(2S)-2,3-dihydroxypropyl]-1-methylpurin-6-one;2-amino-9-[(2S)-2,3-dihydroxypropyl]-1H-purin-6-one;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N'-[9-[(2S)-2,3-dihydroxypropyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate;N'-[9-[(2R)-2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;ethane;N'-[9-[(2R)-2-hydroxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;iodomethane;methane;methanol;1-methoxy-N,N-dimethylethanamine

C117H188ClIN37O22P — CID 160907113

About 2-amino-9-[(2S)-2,3-dihydroxypropyl]-1-methylpurin-6-one;2-amino-9-[(2S)-2,3-dihydroxypropyl]-1H-purin-6-one;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N'-[9-[(2S)-2,3-dihydroxypropyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate;N'-[9-[(2R)-2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;ethane;N'-[9-[(2R)-2-hydroxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;iodomethane;methane;methanol;1-methoxy-N,N-dimethylethanamine

2-amino-9-[(2S)-2,3-dihydroxypropyl]-1-methylpurin-6-one;2-amino-9-[(2S)-2,3-dihydroxypropyl]-1H-purin-6-one;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N'-[9-[(2S)-2,3-dihydroxypropyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate;N'-[9-[(2R)-2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;ethane;N'-[9-[(2R)-2-hydroxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;iodomethane;methane;methanol;1-methoxy-N,N-dimethylethanamine (PubChem CID 160907113) has the molecular formula C117H188ClIN37O22P and a molecular weight of 2658.36 g/mol. Its IUPAC name is 2-amino-9-[(2S)-2,3-dihydroxypropyl]-1-methylpurin-6-one;2-amino-9-[(2S)-2,3-dihydroxypropyl]-1H-purin-6-one;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N'-[9-[(2S)-2,3-dihydroxypropyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate;N'-[9-[(2R)-2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;ethane;N'-[9-[(2R)-2-hydroxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;iodomethane;methane;methanol;1-methoxy-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-amino-9-[(2S)-2,3-dihydroxypropyl]-1-methylpurin-6-one;2-amino-9-[(2S)-2,3-dihydroxypropyl]-1H-purin-6-one;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N'-[9-[(2S)-2,3-dihydroxypropyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate;N'-[9-[(2R)-2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;ethane;N'-[9-[(2R)-2-hydroxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;iodomethane;methane;methanol;1-methoxy-N,N-dimethylethanamine
• PubChem CID: 160907113
• Molecular Formula: C117H188ClIN37O22P
• Molecular Weight: 2658.36 g/mol
• Exact Mass: 2656.32
• IUPAC Name: 2-amino-9-[(2S)-2,3-dihydroxypropyl]-1-methylpurin-6-one;2-amino-9-[(2S)-2,3-dihydroxypropyl]-1H-purin-6-one;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N'-[9-[(2S)-2,3-dihydroxypropyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate;N'-[9-[(2R)-2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;ethane;N'-[9-[(2R)-2-hydroxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;iodomethane;methane;methanol;1-methoxy-N,N-dimethylethanamine
• SMILES: C.C.C.C.CC.CCC(=O)CCC(=O)O[C@H](CC)Cn1cnc2c(=O)n(C)c(N=CN(C)C)nc21.CC[C@@H](O)Cn1cnc2c(=O)n(C)c(N=CN(C)C)nc21.CI.CN(C)C=Nc1nc2c(ncn2C[C@H](O)CO)c(=O)n1C.CO.COC(C)N(C)C.COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.Cn1c(N)nc2c(ncn2C[C@H](O)CO)c1=O.Nc1nc2c(ncn2C[C@H](O)CO)c(=O)[nH]1.[C-]#[N+]CCOP(O[C@H](CC)Cn1cnc2c(=O)n(C)c(N=CN(C)C)nc21)N(C(C)C)C(C)C
• InChI: InChI=1S/C22H37N8O3P.C21H19ClO2.C19H28N6O4.C13H20N6O2.C12H18N6O3.C9H13N5O3.C8H11N5O3.C5H13NO.C2H6.CH3I.CH4O.4CH4/c1-10-18(33-34(32-12-11-23-6)30(16(2)3)17(4)5)13-29-15-24-19-20(29)26-22(25-14-27(7)8)28(9)21(19)31;1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18;1-6-13(26)8-9-15(27)29-14(7-2)10-25-12-20-16-17(25)22-19(21-11-23(3)4)24(5)18(16)28;1-5-9(20)6-19-8-14-10-11(19)16-13(15-7-17(2)3)18(4)12(10)21;1-16(2)6-14-12-15-10-9(11(21)17(12)3)13-7-18(10)4-8(20)5-19;1-13-8(17)6-7(12-9(13)10)14(4-11-6)2-5(16)3-15;9-8-11-6-5(7(16)12-8)10-3-13(6)1-4(15)2-14;1-5(7-4)6(2)3;3*1-2;;;;/h14-18H,10-13H2,1-5,7-9H3;3-15H,1-2H3;11-12,14H,6-10H2,1-5H3;7-9,20H,5-6H2,1-4H3;6-8,19-20H,4-5H2,1-3H3;4-5,15-16H,2-3H2,1H3,(H2,10,12);3-4,14-15H,1-2H2,(H3,9,11,12,16);5H,1-4H3;1-2H3;1H3;2H,1H3;4*1H4/t18-,34?;;14-;9-;8-;5-;4-;;;;;;;;/m1.11000......../s1
• InChIKey: SQHCJTBTJWBTEK-QWIAVDGZSA-N
• XLogP: 9.81
• TPSA: 703.76 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 53
• Rotatable Bonds: 46
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2658.36
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2S)-2,3-dihydroxypropyl]-1-methylpurin-6-one;2-amino-9-[(2S)-2,3-dihydroxypropyl]-1H-purin-6-one;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N'-[9-[(2S)-2,3-dihydroxypropyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate;N'-[9-[(2R)-2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;ethane;N'-[9-[(2R)-2-hydroxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;iodomethane;methane;methanol;1-methoxy-N,N-dimethylethanamine?

The IUPAC name of 2-amino-9-[(2S)-2,3-dihydroxypropyl]-1-methylpurin-6-one;2-amino-9-[(2S)-2,3-dihydroxypropyl]-1H-purin-6-one;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N'-[9-[(2S)-2,3-dihydroxypropyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate;N'-[9-[(2R)-2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;ethane;N'-[9-[(2R)-2-hydroxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;iodomethane;methane;methanol;1-methoxy-N,N-dimethylethanamine (CID 160907113) is 2-amino-9-[(2S)-2,3-dihydroxypropyl]-1-methylpurin-6-one;2-amino-9-[(2S)-2,3-dihydroxypropyl]-1H-purin-6-one;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N'-[9-[(2S)-2,3-dihydroxypropyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate;N'-[9-[(2R)-2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;ethane;N'-[9-[(2R)-2-hydroxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;iodomethane;methane;methanol;1-methoxy-N,N-dimethylethanamine.

What is the SMILES notation for 2-amino-9-[(2S)-2,3-dihydroxypropyl]-1-methylpurin-6-one;2-amino-9-[(2S)-2,3-dihydroxypropyl]-1H-purin-6-one;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N'-[9-[(2S)-2,3-dihydroxypropyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate;N'-[9-[(2R)-2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;ethane;N'-[9-[(2R)-2-hydroxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;iodomethane;methane;methanol;1-methoxy-N,N-dimethylethanamine?

The canonical SMILES for 2-amino-9-[(2S)-2,3-dihydroxypropyl]-1-methylpurin-6-one;2-amino-9-[(2S)-2,3-dihydroxypropyl]-1H-purin-6-one;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N'-[9-[(2S)-2,3-dihydroxypropyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate;N'-[9-[(2R)-2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;ethane;N'-[9-[(2R)-2-hydroxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;iodomethane;methane;methanol;1-methoxy-N,N-dimethylethanamine is C.C.C.C.CC.CCC(=O)CCC(=O)O[C@H](CC)Cn1cnc2c(=O)n(C)c(N=CN(C)C)nc21.CC[C@@H](O)Cn1cnc2c(=O)n(C)c(N=CN(C)C)nc21.CI.CN(C)C=Nc1nc2c(ncn2C[C@H](O)CO)c(=O)n1C.CO.COC(C)N(C)C.COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.Cn1c(N)nc2c(ncn2C[C@H](O)CO)c1=O.Nc1nc2c(ncn2C[C@H](O)CO)c(=O)[nH]1.[C-]#[N+]CCOP(O[C@H](CC)Cn1cnc2c(=O)n(C)c(N=CN(C)C)nc21)N(C(C)C)C(C)C.

What is the InChIKey of 2-amino-9-[(2S)-2,3-dihydroxypropyl]-1-methylpurin-6-one;2-amino-9-[(2S)-2,3-dihydroxypropyl]-1H-purin-6-one;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N'-[9-[(2S)-2,3-dihydroxypropyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate;N'-[9-[(2R)-2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;ethane;N'-[9-[(2R)-2-hydroxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;iodomethane;methane;methanol;1-methoxy-N,N-dimethylethanamine?

The InChIKey is SQHCJTBTJWBTEK-QWIAVDGZSA-N. The full InChI is InChI=1S/C22H37N8O3P.C21H19ClO2.C19H28N6O4.C13H20N6O2.C12H18N6O3.C9H13N5O3.C8H11N5O3.C5H13NO.C2H6.CH3I.CH4O.4CH4/c1-10-18(33-34(32-12-11-23-6)30(16(2)3)17(4)5)13-29-15-24-19-20(29)26-22(25-14-27(7)8)28(9)21(19)31;1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18;1-6-13(26)8-9-15(27)29-14(7-2)10-25-12-20-16-17(25)22-19(21-11-23(3)4)24(5)18(16)28;1-5-9(20)6-19-8-14-10-11(19)16-13(15-7-17(2)3)18(4)12(10)21;1-16(2)6-14-12-15-10-9(11(21)17(12)3)13-7-18(10)4-8(20)5-19;1-13-8(17)6-7(12-9(13)10)14(4-11-6)2-5(16)3-15;9-8-11-6-5(7(16)12-8)10-3-13(6)1-4(15)2-14;1-5(7-4)6(2)3;3*1-2;;;;/h14-18H,10-13H2,1-5,7-9H3;3-15H,1-2H3;11-12,14H,6-10H2,1-5H3;7-9,20H,5-6H2,1-4H3;6-8,19-20H,4-5H2,1-3H3;4-5,15-16H,2-3H2,1H3,(H2,10,12);3-4,14-15H,1-2H2,(H3,9,11,12,16);5H,1-4H3;1-2H3;1H3;2H,1H3;4*1H4/t18-,34?;;14-;9-;8-;5-;4-;;;;;;;;/m1.11000......../s1.

What are the key properties of 2-amino-9-[(2S)-2,3-dihydroxypropyl]-1-methylpurin-6-one;2-amino-9-[(2S)-2,3-dihydroxypropyl]-1H-purin-6-one;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N'-[9-[(2S)-2,3-dihydroxypropyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate;N'-[9-[(2R)-2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;ethane;N'-[9-[(2R)-2-hydroxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;iodomethane;methane;methanol;1-methoxy-N,N-dimethylethanamine?

2-amino-9-[(2S)-2,3-dihydroxypropyl]-1-methylpurin-6-one;2-amino-9-[(2S)-2,3-dihydroxypropyl]-1H-purin-6-one;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N'-[9-[(2S)-2,3-dihydroxypropyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate;N'-[9-[(2R)-2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;ethane;N'-[9-[(2R)-2-hydroxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;iodomethane;methane;methanol;1-methoxy-N,N-dimethylethanamine has a molecular weight of 2658.36 g/mol, XLogP of 9.81, 46 rotatable bonds, 11 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2S)-2,3-dihydroxypropyl]-1-methylpurin-6-one;2-amino-9-[(2S)-2,3-dihydroxypropyl]-1H-purin-6-one;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N'-[9-[(2S)-2,3-dihydroxypropyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;[(2R)-1-[2-(dimethylaminomethylideneamino)-1-methyl-6-oxopurin-9-yl]butan-2-yl] 4-oxohexanoate;N'-[9-[(2R)-2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;ethane;N'-[9-[(2R)-2-hydroxybutyl]-1-methyl-6-oxopurin-2-yl]-N,N-dimethylmethanimidamide;iodomethane;methane;methanol;1-methoxy-N,N-dimethylethanamine is sourced from PubChem (CID 160907113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).