[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate;[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl] acetate

C36H42F2N10O15P2 — CID 158056648

IUPAC[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate;[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)C(OC(C)=O)[C@@H]1F.CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(C)(=O)OCc2ccccc2)C(OC(C)=O)[C@@H]1F
InChIInChI=1S/C22H25FN5O7P.C14H17FN5O8P/c1-13(29)27-20-18-21(25-11-24-20)28(12-26-18)22-17(23)19(34-14(2)30)16(35-22)10-33-36(3,31)32-9-15-7-5-4-6-8-15;1-6(21)19-12-10-13(17-4-16-12)20(5-18-10)14-9(15)11(27-7(2)22)8(28-14)3-26-29(23,24)25/h4-8,11-12,16-17,19,22H,9-10H2,1-3H3,(H,24,25,27,29);4-5,8-9,11,14H,3H2,1-2H3,(H2,23,24,25)(H,16,17,19,21)/t16-,17+,19?,22-,36?;8-,9+,11?,14-/m11/s1
InChIKeyFKDCXAUXNQOVBF-LCONJISYSA-N
MW954.73 g/mol
LogP3.07
Rot. Bonds15

About [(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate;[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl] acetate

[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate;[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl] acetate (PubChem CID 158056648) has the molecular formula C36H42F2N10O15P2 and a molecular weight of 954.73 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate;[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate;[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl] acetate
PubChem CID158056648
Molecular FormulaC36H42F2N10O15P2
Molecular Weight954.73 g/mol
Exact Mass954.23
IUPAC Name[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate;[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)C(OC(C)=O)[C@@H]1F.CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(C)(=O)OCc2ccccc2)C(OC(C)=O)[C@@H]1F
InChIInChI=1S/C22H25FN5O7P.C14H17FN5O8P/c1-13(29)27-20-18-21(25-11-24-20)28(12-26-18)22-17(23)19(34-14(2)30)16(35-22)10-33-36(3,31)32-9-15-7-5-4-6-8-15;1-6(21)19-12-10-13(17-4-16-12)20(5-18-10)14-9(15)11(27-7(2)22)8(28-14)3-26-29(23,24)25/h4-8,11-12,16-17,19,22H,9-10H2,1-3H3,(H,24,25,27,29);4-5,8-9,11,14H,3H2,1-2H3,(H2,23,24,25)(H,16,17,19,21)/t16-,17+,19?,22-,36?;8-,9+,11?,14-/m11/s1
InChIKeyFKDCXAUXNQOVBF-LCONJISYSA-N
XLogP3.07
TPSA318.75 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.73
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate;[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 70364936
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate
CID 163464988
[(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate
CID 57153738
benzyl N-[9-[(2R,5S)-3-oxo-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 171428849
[(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71372463
[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-acetyloxy-3-[[(2R,3R,4R,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy]-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy]-2-(6-benzamidopurin-9-yl)-5-(methoxymethyl)oxolan-3-yl] acetate
CID 102389564
[(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
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 134395473
[(2R,3S,4R,5R)-5-[6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54173228
[5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine
CID 175761700

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate;[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate;[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl] acetate (CID 158056648) is [(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate;[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate;[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate;[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl] acetate is CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)C(OC(C)=O)[C@@H]1F.CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(C)(=O)OCc2ccccc2)C(OC(C)=O)[C@@H]1F.
What is the InChIKey of [(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate;[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl] acetate?
The InChIKey is FKDCXAUXNQOVBF-LCONJISYSA-N. The full InChI is InChI=1S/C22H25FN5O7P.C14H17FN5O8P/c1-13(29)27-20-18-21(25-11-24-20)28(12-26-18)22-17(23)19(34-14(2)30)16(35-22)10-33-36(3,31)32-9-15-7-5-4-6-8-15;1-6(21)19-12-10-13(17-4-16-12)20(5-18-10)14-9(15)11(27-7(2)22)8(28-14)3-26-29(23,24)25/h4-8,11-12,16-17,19,22H,9-10H2,1-3H3,(H,24,25,27,29);4-5,8-9,11,14H,3H2,1-2H3,(H2,23,24,25)(H,16,17,19,21)/t16-,17+,19?,22-,36?;8-,9+,11?,14-/m11/s1.
What are the key properties of [(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate;[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl] acetate?
[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate;[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl] acetate has a molecular weight of 954.73 g/mol, XLogP of 3.07, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate;[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 158056648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).