[(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

C18H26FN7O6P+ — CID 138492458

IUPAC[(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
SMILESCCOC(=O)[C@@H](C)N[P+](=O)OC1[C@H]2O[C@@H](n3cnc4c(N(C)C)nc(N)nc43)[C@](C)(F)[C@@]12O
InChIInChI=1S/C18H26FN7O6P/c1-6-30-14(27)8(2)24-33(29)32-11-10-18(11,28)17(3,19)15(31-10)26-7-21-9-12(25(4)5)22-16(20)23-13(9)26/h7-8,10-11,15,28H,6H2,1-5H3,(H,24,29)(H2,20,22,23)/q+1/t8-,10-,11?,15-,17+,18+/m1/s1
InChIKeyLZXOAZFFASVVLJ-QZBJAOQCSA-N
MW486.42 g/mol
LogP0.43
Rot. Bonds8

About [(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

[(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 (PubChem CID 138492458) has the molecular formula C18H26FN7O6P+ and a molecular weight of 486.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID138492458
Molecular FormulaC18H26FN7O6P+
Molecular Weight486.42 g/mol
Exact Mass486.17
IUPAC Name[(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
SMILESCCOC(=O)[C@@H](C)N[P+](=O)OC1[C@H]2O[C@@H](n3cnc4c(N(C)C)nc(N)nc43)[C@](C)(F)[C@@]12O
InChIInChI=1S/C18H26FN7O6P/c1-6-30-14(27)8(2)24-33(29)32-11-10-18(11,28)17(3,19)15(31-10)26-7-21-9-12(25(4)5)22-16(20)23-13(9)26/h7-8,10-11,15,28H,6H2,1-5H3,(H,24,29)(H2,20,22,23)/q+1/t8-,10-,11?,15-,17+,18+/m1/s1
InChIKeyLZXOAZFFASVVLJ-QZBJAOQCSA-N
XLogP0.43
TPSA166.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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-[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
ethyl (2R)-2-[[[(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-phenoxyphosphinothioyl]amino]propanoate
CID 138492519
ethyl (2S)-2-[[[(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-(phenylsulfanylmethyl)phosphoryl]amino]propanoate
CID 138492457
2,2-dimethylpropyl (2S)-2-[[[(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-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 134225672
ethyl (2S)-2-[[[(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-phenoxyphosphinothioyl]amino]propanoate
CID 138492451
[(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
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 155228781
ethyl (2S)-2-[[[(2R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
CID 173476396
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOC(=O)[C@@H](C)N[P+](=O)OC1[C@H]2O[C@@H](n3cnc4c(N(C)C)nc(N)nc43)[C@](C)(F)[C@@]12O.
What is the InChIKey of [(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?
The InChIKey is LZXOAZFFASVVLJ-QZBJAOQCSA-N. The full InChI is InChI=1S/C18H26FN7O6P/c1-6-30-14(27)8(2)24-33(29)32-11-10-18(11,28)17(3,19)15(31-10)26-7-21-9-12(25(4)5)22-16(20)23-13(9)26/h7-8,10-11,15,28H,6H2,1-5H3,(H,24,29)(H2,20,22,23)/q+1/t8-,10-,11?,15-,17+,18+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 486.42 g/mol, XLogP of 0.43, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 138492458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).