[(1R,3R,4R,5R)-3-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

C20H29ClFN7O6P+ — CID 137482445

IUPAC[(1R,3R,4R,5R)-3-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
SMILESCCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@]2(CCl)C(O[P+](=O)N[C@@H](C)C(=O)OC(C)C)[C@]2(O)[C@H]1F
InChIInChI=1S/C20H29ClFN7O6P/c1-6-28(5)13-11-14(26-18(23)25-13)29(8-24-11)15-12(22)20(31)17(19(20,7-21)34-15)35-36(32)27-10(4)16(30)33-9(2)3/h8-10,12,15,17,31H,6-7H2,1-5H3,(H,27,32)(H2,23,25,26)/q+1/t10-,12-,15+,17?,19+,20+/m0/s1
InChIKeyVZCSXRISAGWNKJ-FKMLXPJNSA-N
MW548.92 g/mol
LogP1.43
Rot. Bonds10

About [(1R,3R,4R,5R)-3-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

[(1R,3R,4R,5R)-3-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (PubChem CID 137482445) has the molecular formula C20H29ClFN7O6P+ and a molecular weight of 548.92 g/mol. Its IUPAC name is [(1R,3R,4R,5R)-3-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.

Molecular Properties

Compound Name[(1R,3R,4R,5R)-3-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
PubChem CID137482445
Molecular FormulaC20H29ClFN7O6P+
Molecular Weight548.92 g/mol
Exact Mass548.16
IUPAC Name[(1R,3R,4R,5R)-3-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
SMILESCCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@]2(CCl)C(O[P+](=O)N[C@@H](C)C(=O)OC(C)C)[C@]2(O)[C@H]1F
InChIInChI=1S/C20H29ClFN7O6P/c1-6-28(5)13-11-14(26-18(23)25-13)29(8-24-11)15-12(22)20(31)17(19(20,7-21)34-15)35-36(32)27-10(4)16(30)33-9(2)3/h8-10,12,15,17,31H,6-7H2,1-5H3,(H,27,32)(H2,23,25,26)/q+1/t10-,12-,15+,17?,19+,20+/m0/s1
InChIKeyVZCSXRISAGWNKJ-FKMLXPJNSA-N
XLogP1.43
TPSA166.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.92
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1R,3R,4R,5R)-3-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium with MolForge

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Related Compounds

[(2R,4S,5R)-5-[2-amino-6-(diethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
CID 145444441
propan-2-yl (2R)-2-[[[(1R,3R,4S,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 137482203
[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium
CID 138492458
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 137482446
[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
CID 137482327
ethyl (2R)-2-[[[(1R,3R,4R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 137482358
[(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium
CID 138647681
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(diethylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 137482240
[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
CID 90382802
[(1R,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium
CID 138492522
[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
CID 138647635
propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-[2-amino-6-[methyl(propyl)amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate
CID 134176488

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5R)-3-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
The IUPAC name of [(1R,3R,4R,5R)-3-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (CID 137482445) is [(1R,3R,4R,5R)-3-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.
What is the SMILES notation for [(1R,3R,4R,5R)-3-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
The canonical SMILES for [(1R,3R,4R,5R)-3-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium is CCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@]2(CCl)C(O[P+](=O)N[C@@H](C)C(=O)OC(C)C)[C@]2(O)[C@H]1F.
What is the InChIKey of [(1R,3R,4R,5R)-3-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
The InChIKey is VZCSXRISAGWNKJ-FKMLXPJNSA-N. The full InChI is InChI=1S/C20H29ClFN7O6P/c1-6-28(5)13-11-14(26-18(23)25-13)29(8-24-11)15-12(22)20(31)17(19(20,7-21)34-15)35-36(32)27-10(4)16(30)33-9(2)3/h8-10,12,15,17,31H,6-7H2,1-5H3,(H,27,32)(H2,23,25,26)/q+1/t10-,12-,15+,17?,19+,20+/m0/s1.
What are the key properties of [(1R,3R,4R,5R)-3-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
[(1R,3R,4R,5R)-3-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium has a molecular weight of 548.92 g/mol, XLogP of 1.43, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5R)-3-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium is sourced from PubChem (CID 137482445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).