[(2S,3R,4R,5R)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate

C28H34F2N8O7 — CID 154620989

IUPAC[(2S,3R,4R,5R)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCOCC(F)(F)O[C@@H]1[C@H](N=[N+]=[N-])[C@@H](COC(=O)C(C)C)O[C@H]1n1cnc2c(OCc3ccccc3)nc(NC(=O)C(C)C)nc21
InChIInChI=1S/C28H34F2N8O7/c1-15(2)23(39)34-27-33-22-20(24(35-27)42-11-17-9-7-6-8-10-17)32-14-38(22)25-21(45-28(29,30)13-41-5)19(36-37-31)18(44-25)12-43-26(40)16(3)4/h6-10,14-16,18-19,21,25H,11-13H2,1-5H3,(H,33,34,35,39)/t18-,19-,21-,25-/m1/s1
InChIKeyNWFPBIRZUHDDJT-JJPBMRITSA-N
MW632.63 g/mol
LogP4.40
Rot. Bonds14

About [(2S,3R,4R,5R)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate

[(2S,3R,4R,5R)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 154620989) has the molecular formula C28H34F2N8O7 and a molecular weight of 632.63 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID154620989
Molecular FormulaC28H34F2N8O7
Molecular Weight632.63 g/mol
Exact Mass632.25
IUPAC Name[(2S,3R,4R,5R)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCOCC(F)(F)O[C@@H]1[C@H](N=[N+]=[N-])[C@@H](COC(=O)C(C)C)O[C@H]1n1cnc2c(OCc3ccccc3)nc(NC(=O)C(C)C)nc21
InChIInChI=1S/C28H34F2N8O7/c1-15(2)23(39)34-27-33-22-20(24(35-27)42-11-17-9-7-6-8-10-17)32-14-38(22)25-21(45-28(29,30)13-41-5)19(36-37-31)18(44-25)12-43-26(40)16(3)4/h6-10,14-16,18-19,21,25H,11-13H2,1-5H3,(H,33,34,35,39)/t18-,19-,21-,25-/m1/s1
InChIKeyNWFPBIRZUHDDJT-JJPBMRITSA-N
XLogP4.40
TPSA184.68 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.63
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)oxolan-2-yl]methanol
CID 154620995
[(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 162779354
[9-[(2R,3S,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] 2,2-diphenylacetate
CID 155643437
[(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate
CID 11038066
N-[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 90477183
N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide
CID 170719592
[9-[(2R,3S,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 167641246
[9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 157460896
CID 20747753
CID 20747753
[4-[[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate
CID 169173808
(2R,4R,5R)-2-(2-amino-6-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71313823
[(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(2-methylpropanoylamino)purin-9-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166531280

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2S,3R,4R,5R)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate (CID 154620989) is [(2S,3R,4R,5R)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2S,3R,4R,5R)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2S,3R,4R,5R)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate is COCC(F)(F)O[C@@H]1[C@H](N=[N+]=[N-])[C@@H](COC(=O)C(C)C)O[C@H]1n1cnc2c(OCc3ccccc3)nc(NC(=O)C(C)C)nc21.
What is the InChIKey of [(2S,3R,4R,5R)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is NWFPBIRZUHDDJT-JJPBMRITSA-N. The full InChI is InChI=1S/C28H34F2N8O7/c1-15(2)23(39)34-27-33-22-20(24(35-27)42-11-17-9-7-6-8-10-17)32-14-38(22)25-21(45-28(29,30)13-41-5)19(36-37-31)18(44-25)12-43-26(40)16(3)4/h6-10,14-16,18-19,21,25H,11-13H2,1-5H3,(H,33,34,35,39)/t18-,19-,21-,25-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate?
[(2S,3R,4R,5R)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 632.63 g/mol, XLogP of 4.40, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-3-azido-4-(1,1-difluoro-2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 154620989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).