[[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C31H40N5O11P — CID 171390955

IUPAC[[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCO[C@@H]1[C@H](O)[C@@H](/C=C/P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C31H40N5O11P/c1-30(2,3)28(39)43-17-45-48(41,46-18-44-29(40)31(4,5)6)14-13-20-22(37)23(42-7)27(47-20)36-16-34-21-24(32-15-33-25(21)36)35-26(38)19-11-9-8-10-12-19/h8-16,20,22-23,27,37H,17-18H2,1-7H3,(H,32,33,35,38)/b14-13+/t20-,22-,23-,27-/m1/s1
InChIKeyWTEXAOMUHVCZJT-ALCNEUTLSA-N
MW689.66 g/mol
LogP4.19
Rot. Bonds12

About [[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 171390955) has the molecular formula C31H40N5O11P and a molecular weight of 689.66 g/mol. Its IUPAC name is [[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID171390955
Molecular FormulaC31H40N5O11P
Molecular Weight689.66 g/mol
Exact Mass689.25
IUPAC Name[[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCO[C@@H]1[C@H](O)[C@@H](/C=C/P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C31H40N5O11P/c1-30(2,3)28(39)43-17-45-48(41,46-18-44-29(40)31(4,5)6)14-13-20-22(37)23(42-7)27(47-20)36-16-34-21-24(32-15-33-25(21)36)35-26(38)19-11-9-8-10-12-19/h8-16,20,22-23,27,37H,17-18H2,1-7H3,(H,32,33,35,38)/b14-13+/t20-,22-,23-,27-/m1/s1
InChIKeyWTEXAOMUHVCZJT-ALCNEUTLSA-N
XLogP4.19
TPSA199.52 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.66
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide
CID 87509177
N-[9-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375
[2,2-dimethylpropanoyloxymethoxy-[(Z)-2-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 130469091
N-[9-[(2R,3S,5R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide
CID 174151359
N-[9-[(2R,3R,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 166470250
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
N-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 91434467
N-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide
CID 74948506
N-[9-[(2R,5R)-5-(aminomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 57054388
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729

Frequently Asked Questions

What is the IUPAC name of [[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 171390955) is [[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CO[C@@H]1[C@H](O)[C@@H](/C=C/P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of [[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is WTEXAOMUHVCZJT-ALCNEUTLSA-N. The full InChI is InChI=1S/C31H40N5O11P/c1-30(2,3)28(39)43-17-45-48(41,46-18-44-29(40)31(4,5)6)14-13-20-22(37)23(42-7)27(47-20)36-16-34-21-24(32-15-33-25(21)36)35-26(38)19-11-9-8-10-12-19/h8-16,20,22-23,27,37H,17-18H2,1-7H3,(H,32,33,35,38)/b14-13+/t20-,22-,23-,27-/m1/s1.
What are the key properties of [[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 689.66 g/mol, XLogP of 4.19, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 171390955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).