[(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-oxido-oxophosphanium

C16H19FN5O7P — CID 171422387

IUPAC[(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-oxido-oxophosphanium
SMILESCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)[O-])C(OC(=O)CCC(C)=O)[C@@H]1F
InChIInChI=1S/C16H19FN5O7P/c1-8(23)3-4-10(24)29-13-9(5-27-30(25)26)28-16(11(13)17)22-7-21-12-14(18-2)19-6-20-15(12)22/h6-7,9,11,13,16H,3-5H2,1-2H3,(H,18,19,20)/t9-,11+,13?,16-/m1/s1
InChIKeyOLSYJWWNIDTBFQ-KOFAEPPUSA-N
MW443.33 g/mol
LogP0.42
Rot. Bonds9

About [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-oxido-oxophosphanium

[(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-oxido-oxophosphanium (PubChem CID 171422387) has the molecular formula C16H19FN5O7P and a molecular weight of 443.33 g/mol. Its IUPAC name is [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-oxido-oxophosphanium.

Molecular Properties

Compound Name[(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-oxido-oxophosphanium
PubChem CID171422387
Molecular FormulaC16H19FN5O7P
Molecular Weight443.33 g/mol
Exact Mass443.10
IUPAC Name[(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-oxido-oxophosphanium
SMILESCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)[O-])C(OC(=O)CCC(C)=O)[C@@H]1F
InChIInChI=1S/C16H19FN5O7P/c1-8(23)3-4-10(24)29-13-9(5-27-30(25)26)28-16(11(13)17)22-7-21-12-14(18-2)19-6-20-15(12)22/h6-7,9,11,13,16H,3-5H2,1-2H3,(H,18,19,20)/t9-,11+,13?,16-/m1/s1
InChIKeyOLSYJWWNIDTBFQ-KOFAEPPUSA-N
XLogP0.42
TPSA157.59 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.33
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
CID 171422396
[(2R,4S,5R)-2-(6-acetamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 157334297
[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-([1,2,4]triazolo[5,1-f]purin-3-yl)oxolan-3-yl] 4-oxopentanoate
CID 165015686
4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane
CID 172642358
[(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate
CID 140517474
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 54108791
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate
CID 139415915
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate
CID 163464988
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3R,4R,5R)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 167072674
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
[(2R,3R,4R,5R)-4-fluoro-5-[6-[4-[[9-[(3R,4R)-3-fluoro-5-(hydroxymethyl)-4-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]butylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 155139146

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-oxido-oxophosphanium?
The IUPAC name of [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-oxido-oxophosphanium (CID 171422387) is [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-oxido-oxophosphanium.
What is the SMILES notation for [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-oxido-oxophosphanium?
The canonical SMILES for [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-oxido-oxophosphanium is CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)[O-])C(OC(=O)CCC(C)=O)[C@@H]1F.
What is the InChIKey of [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-oxido-oxophosphanium?
The InChIKey is OLSYJWWNIDTBFQ-KOFAEPPUSA-N. The full InChI is InChI=1S/C16H19FN5O7P/c1-8(23)3-4-10(24)29-13-9(5-27-30(25)26)28-16(11(13)17)22-7-21-12-14(18-2)19-6-20-15(12)22/h6-7,9,11,13,16H,3-5H2,1-2H3,(H,18,19,20)/t9-,11+,13?,16-/m1/s1.
What are the key properties of [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-oxido-oxophosphanium?
[(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-oxido-oxophosphanium has a molecular weight of 443.33 g/mol, XLogP of 0.42, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methoxy-oxido-oxophosphanium is sourced from PubChem (CID 171422387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).