[(2R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid

C16H22FN6O7P — CID 162510775

IUPAC[(2R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid
SMILESCC(=O)O[C@H]1C(F)[C@@H](COP(=O)(O)N2CCOCC2)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C16H22FN6O7P/c1-9(24)29-13-11(17)10(6-28-31(25,26)22-2-4-27-5-3-22)30-16(13)23-8-21-12-14(18)19-7-20-15(12)23/h7-8,10-11,13,16H,2-6H2,1H3,(H,25,26)(H2,18,19,20)/t10-,11?,13+,16-/m1/s1
InChIKeyVHRVXTRLJZRSBV-JOPIULRKSA-N
MW460.36 g/mol
LogP0.02
Rot. Bonds6

About [(2R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid

[(2R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid (PubChem CID 162510775) has the molecular formula C16H22FN6O7P and a molecular weight of 460.36 g/mol. Its IUPAC name is [(2R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid.

Molecular Properties

Compound Name[(2R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid
PubChem CID162510775
Molecular FormulaC16H22FN6O7P
Molecular Weight460.36 g/mol
Exact Mass460.13
IUPAC Name[(2R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid
SMILESCC(=O)O[C@H]1C(F)[C@@H](COP(=O)(O)N2CCOCC2)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C16H22FN6O7P/c1-9(24)29-13-11(17)10(6-28-31(25,26)22-2-4-27-5-3-22)30-16(13)23-8-21-12-14(18)19-7-20-15(12)23/h7-8,10-11,13,16H,2-6H2,1H3,(H,25,26)(H2,18,19,20)/t10-,11?,13+,16-/m1/s1
InChIKeyVHRVXTRLJZRSBV-JOPIULRKSA-N
XLogP0.02
TPSA164.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide
CID 74765050
[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] acetate
CID 3266378
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 154585666
[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 118466014
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 172638487
disodium;[(4-acetyloxy-3,5-dihydroxyoxolan-2-yl)methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 131637106
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylimidazol-1-yl)phosphinic acid
CID 14370214
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate
CID 11610450
[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate
CID 153285946
[(2R)-2-acetyloxy-2-[3,4,5-triacetyloxy-6-[[[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate
CID 155096048

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid?
The IUPAC name of [(2R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid (CID 162510775) is [(2R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid.
What is the SMILES notation for [(2R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid?
The canonical SMILES for [(2R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid is CC(=O)O[C@H]1C(F)[C@@H](COP(=O)(O)N2CCOCC2)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid?
The InChIKey is VHRVXTRLJZRSBV-JOPIULRKSA-N. The full InChI is InChI=1S/C16H22FN6O7P/c1-9(24)29-13-11(17)10(6-28-31(25,26)22-2-4-27-5-3-22)30-16(13)23-8-21-12-14(18)19-7-20-15(12)23/h7-8,10-11,13,16H,2-6H2,1H3,(H,25,26)(H2,18,19,20)/t10-,11?,13+,16-/m1/s1.
What are the key properties of [(2R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid?
[(2R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid has a molecular weight of 460.36 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid is sourced from PubChem (CID 162510775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).