[(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane

C37H54Br2N12O11 — CID 159328065

IUPAC[(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane
SMILESC.CC(=O)OC(C)(C)C(=O)Br.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N=CN(C)C)nc32)C(OC(C)=O)[C@H]1Br.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N=CN(C)C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H21BrN6O4.C14H20N6O4.C6H9BrO3.CH4/c1-5-9-10(17)12(26-8(2)24)15(27-9)23-7-18-11-13(23)20-16(21-14(11)25)19-6-22(3)4;1-4-7-9(21)10(22)13(24-7)20-6-15-8-11(20)17-14(18-12(8)23)16-5-19(2)3;1-4(8)10-6(2,3)5(7)9;/h6-7,9-10,12,15H,5H2,1-4H3,(H,20,21,25);5-7,9-10,13,21-22H,4H2,1-3H3,(H,17,18,23);1-3H3;1H4/t9-,10+,12?,15-;7-,9-,10-,13-;;/m11../s1
InChIKeyLEPVRDQEHOYGHO-XHUWRSRRSA-N
MW1002.72 g/mol
LogP2.60
Rot. Bonds11

About [(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane

[(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane (PubChem CID 159328065) has the molecular formula C37H54Br2N12O11 and a molecular weight of 1002.72 g/mol. Its IUPAC name is [(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane.

Molecular Properties

Compound Name[(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane
PubChem CID159328065
Molecular FormulaC37H54Br2N12O11
Molecular Weight1002.72 g/mol
Exact Mass1000.24
IUPAC Name[(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane
SMILESC.CC(=O)OC(C)(C)C(=O)Br.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N=CN(C)C)nc32)C(OC(C)=O)[C@H]1Br.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N=CN(C)C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H21BrN6O4.C14H20N6O4.C6H9BrO3.CH4/c1-5-9-10(17)12(26-8(2)24)15(27-9)23-7-18-11-13(23)20-16(21-14(11)25)19-6-22(3)4;1-4-7-9(21)10(22)13(24-7)20-6-15-8-11(20)17-14(18-12(8)23)16-5-19(2)3;1-4(8)10-6(2,3)5(7)9;/h6-7,9-10,12,15H,5H2,1-4H3,(H,20,21,25);5-7,9-10,13,21-22H,4H2,1-3H3,(H,17,18,23);1-3H3;1H4/t9-,10+,12?,15-;7-,9-,10-,13-;;/m11../s1
InChIKeyLEPVRDQEHOYGHO-XHUWRSRRSA-N
XLogP2.60
TPSA286.93 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.72
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane with MolForge

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Related Compounds

[(2R,3S,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane
CID 159328066
[(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate
CID 177495234
N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 177465625
[(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135516584
N'-[9-[(1R,2R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 177475899
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 136994610
1-(2-chloroethyl)-3-[2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea
CID 168664935
N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 137166363
N'-[9-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 162458998
N'-[9-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135474791
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 160540373

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane?
The IUPAC name of [(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane (CID 159328065) is [(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane.
What is the SMILES notation for [(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane?
The canonical SMILES for [(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane is C.CC(=O)OC(C)(C)C(=O)Br.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N=CN(C)C)nc32)C(OC(C)=O)[C@H]1Br.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N=CN(C)C)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane?
The InChIKey is LEPVRDQEHOYGHO-XHUWRSRRSA-N. The full InChI is InChI=1S/C16H21BrN6O4.C14H20N6O4.C6H9BrO3.CH4/c1-5-9-10(17)12(26-8(2)24)15(27-9)23-7-18-11-13(23)20-16(21-14(11)25)19-6-22(3)4;1-4-7-9(21)10(22)13(24-7)20-6-15-8-11(20)17-14(18-12(8)23)16-5-19(2)3;1-4(8)10-6(2,3)5(7)9;/h6-7,9-10,12,15H,5H2,1-4H3,(H,20,21,25);5-7,9-10,13,21-22H,4H2,1-3H3,(H,17,18,23);1-3H3;1H4/t9-,10+,12?,15-;7-,9-,10-,13-;;/m11../s1.
What are the key properties of [(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane?
[(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane has a molecular weight of 1002.72 g/mol, XLogP of 2.60, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-4-bromo-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-5-ethyloxolan-3-yl] acetate;(1-bromo-2-methyl-1-oxopropan-2-yl) acetate;N'-[9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;methane is sourced from PubChem (CID 159328065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).