[2,2-dimethylpropanoyloxymethoxy-[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-methyl-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C27H41FN5O10P — CID 158932638

IUPAC[2,2-dimethylpropanoyloxymethoxy-[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-methyl-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILES[3H]CCNc1nc2c(ncn2[C@@H]2O[C@](C=C)(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@@H](C)[C@H]2F)c(=O)[nH]1
InChIInChI=1S/C27H41FN5O10P/c1-10-27(12-40-44(37,41-14-38-22(35)25(4,5)6)42-15-39-23(36)26(7,8)9)16(3)17(28)21(43-27)33-13-30-18-19(33)31-24(29-11-2)32-20(18)34/h10,13,16-17,21H,1,11-12,14-15H2,2-9H3,(H2,29,31,32,34)/t16-,17+,21+,27+/m0/s1/i2T
InChIKeySGCTXFMKJWCEFQ-MVKWWLIZSA-N
MW647.63 g/mol
LogP4.23
Rot. Bonds14

About [2,2-dimethylpropanoyloxymethoxy-[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-methyl-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate

[2,2-dimethylpropanoyloxymethoxy-[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-methyl-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 158932638) has the molecular formula C27H41FN5O10P and a molecular weight of 647.63 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy-[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-methyl-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2,2-dimethylpropanoyloxymethoxy-[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-methyl-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID158932638
Molecular FormulaC27H41FN5O10P
Molecular Weight647.63 g/mol
Exact Mass647.27
IUPAC Name[2,2-dimethylpropanoyloxymethoxy-[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-methyl-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILES[3H]CCNc1nc2c(ncn2[C@@H]2O[C@](C=C)(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@@H](C)[C@H]2F)c(=O)[nH]1
InChIInChI=1S/C27H41FN5O10P/c1-10-27(12-40-44(37,41-14-38-22(35)25(4,5)6)42-15-39-23(36)26(7,8)9)16(3)17(28)21(43-27)33-13-30-18-19(33)31-24(29-11-2)32-20(18)34/h10,13,16-17,21H,1,11-12,14-15H2,2-9H3,(H2,29,31,32,34)/t16-,17+,21+,27+/m0/s1/i2T
InChIKeySGCTXFMKJWCEFQ-MVKWWLIZSA-N
XLogP4.23
TPSA182.19 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.63
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;bis(methylperoxyphosphanyl)phosphoryloxidanium;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-(2-tritioethylamino)-1H-purin-6-one;triethylazanium
CID 161138974
[(2R,3R,4R,5R)-2-ethenyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 136635729
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolan-2-yl]methylimino-iminoazanium;[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methylimino-iminoazanium
CID 157299929
[[(2R,3R,4R,5R)-5-[5-[[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 174068123
N-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 134165906
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 137058007
9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[(methylideneamino)methyl]oxolan-2-yl]-2-(methylamino)-1H-purin-6-one
CID 137230335
9-[(2R,3S,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 174114286
[5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 139320553
[2,2-dimethylpropanoyloxymethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-2-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 122698141
N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride
CID 170587112
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one
CID 155898515

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-methyl-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-methyl-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 158932638) is [2,2-dimethylpropanoyloxymethoxy-[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-methyl-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2,2-dimethylpropanoyloxymethoxy-[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-methyl-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2,2-dimethylpropanoyloxymethoxy-[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-methyl-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate is [3H]CCNc1nc2c(ncn2[C@@H]2O[C@](C=C)(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@@H](C)[C@H]2F)c(=O)[nH]1.
What is the InChIKey of [2,2-dimethylpropanoyloxymethoxy-[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-methyl-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is SGCTXFMKJWCEFQ-MVKWWLIZSA-N. The full InChI is InChI=1S/C27H41FN5O10P/c1-10-27(12-40-44(37,41-14-38-22(35)25(4,5)6)42-15-39-23(36)26(7,8)9)16(3)17(28)21(43-27)33-13-30-18-19(33)31-24(29-11-2)32-20(18)34/h10,13,16-17,21H,1,11-12,14-15H2,2-9H3,(H2,29,31,32,34)/t16-,17+,21+,27+/m0/s1/i2T.
What are the key properties of [2,2-dimethylpropanoyloxymethoxy-[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-methyl-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[2,2-dimethylpropanoyloxymethoxy-[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-methyl-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 647.63 g/mol, XLogP of 4.23, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethylpropanoyloxymethoxy-[[(2S,3R,4R,5R)-2-ethenyl-4-fluoro-3-methyl-5-[6-oxo-2-(2-tritioethylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158932638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).