[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

C34H35FN6O9P+ — CID 146629155

IUPAC[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3nnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H](O[P+](=O)O)[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H34FN6O9P/c1-19(2)30(42)37-33-36-29-27(31(43)38-33)39-40-41(29)32-28(50-51(44)45)26(35)25(49-32)18-48-34(20-8-6-5-7-9-20,21-10-14-23(46-3)15-11-21)22-12-16-24(47-4)17-13-22/h5-17,19,25-26,28,32H,18H2,1-4H3,(H2-,36,37,38,40,42,43,44,45)/p+1/t25-,26-,28+,32-/m1/s1
InChIKeyOBMACBJJIHYXJM-LJZFYEOISA-O
MW721.66 g/mol
LogP4.41
Rot. Bonds13

About [(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 146629155) has the molecular formula C34H35FN6O9P+ and a molecular weight of 721.66 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID146629155
Molecular FormulaC34H35FN6O9P+
Molecular Weight721.66 g/mol
Exact Mass721.22
IUPAC Name[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3nnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H](O[P+](=O)O)[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H34FN6O9P/c1-19(2)30(42)37-33-36-29-27(31(43)38-33)39-40-41(29)32-28(50-51(44)45)26(35)25(49-32)18-48-34(20-8-6-5-7-9-20,21-10-14-23(46-3)15-11-21)22-12-16-24(47-4)17-13-22/h5-17,19,25-26,28,32H,18H2,1-4H3,(H2-,36,37,38,40,42,43,44,45)/p+1/t25-,26-,28+,32-/m1/s1
InChIKeyOBMACBJJIHYXJM-LJZFYEOISA-O
XLogP4.41
TPSA189.01 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.66
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium with MolForge

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Related Compounds

N-[3-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-oxooxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide
CID 146629105
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 135442210
[(2R,3R,4S,5R)-4-benzoyloxy-3-fluoro-5-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate
CID 137102684
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 170904947
N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137159100
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 138113643
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699315
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy](113C)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropan(15N)amide
CID 135470486
[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxo-sulfidophosphanium
CID 153455335
N-[9-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137102569
N-[9-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(trifluoromethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167279588
[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135473076

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 146629155) is [(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3nnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H](O[P+](=O)O)[C@@H]2F)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is OBMACBJJIHYXJM-LJZFYEOISA-O. The full InChI is InChI=1S/C34H34FN6O9P/c1-19(2)30(42)37-33-36-29-27(31(43)38-33)39-40-41(29)32-28(50-51(44)45)26(35)25(49-32)18-48-34(20-8-6-5-7-9-20,21-10-14-23(46-3)15-11-21)22-12-16-24(47-4)17-13-22/h5-17,19,25-26,28,32H,18H2,1-4H3,(H2-,36,37,38,40,42,43,44,45)/p+1/t25-,26-,28+,32-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 721.66 g/mol, XLogP of 4.41, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 146629155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).