[(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate

C26H39N5O8Si — CID 140517474

IUPAC[(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@H]1C(CO[Si](C)(C)C(C)(C)C)OC(n2cnc3c(N)ncnc32)[C@@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C26H39N5O8Si/c1-15(32)8-10-18(34)38-21-17(12-36-40(6,7)26(3,4)5)37-25(22(21)39-19(35)11-9-16(2)33)31-14-30-20-23(27)28-13-29-24(20)31/h13-14,17,21-22,25H,8-12H2,1-7H3,(H2,27,28,29)/t17?,21-,22+,25?/m0/s1
InChIKeyHDOFLNHBIRFCSZ-AKOMOOGNSA-N
MW577.71 g/mol
LogP2.89
Rot. Bonds12

About [(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate

[(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate (PubChem CID 140517474) has the molecular formula C26H39N5O8Si and a molecular weight of 577.71 g/mol. Its IUPAC name is [(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate
PubChem CID140517474
Molecular FormulaC26H39N5O8Si
Molecular Weight577.71 g/mol
Exact Mass577.26
IUPAC Name[(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@H]1C(CO[Si](C)(C)C(C)(C)C)OC(n2cnc3c(N)ncnc32)[C@@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C26H39N5O8Si/c1-15(32)8-10-18(34)38-21-17(12-36-40(6,7)26(3,4)5)37-25(22(21)39-19(35)11-9-16(2)33)31-14-30-20-23(27)28-13-29-24(20)31/h13-14,17,21-22,25H,8-12H2,1-7H3,(H2,27,28,29)/t17?,21-,22+,25?/m0/s1
InChIKeyHDOFLNHBIRFCSZ-AKOMOOGNSA-N
XLogP2.89
TPSA174.82 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] butanoate
CID 146018021
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
O-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanylcarbothioyloxyoxolan-3-yl] methylsulfanylmethanethioate
CID 11284410
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxyoxolan-3-ol
CID 11069295
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14192244
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-phenoxymethanethione
CID 11072271
[(2R,5R)-4-(5-amino-4-oxopentanoyl)oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate
CID 134832459
9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]purin-6-amine
CID 175677046
(2R,3S,4S,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(dimethylamino)oxolan-3-ol
CID 146020120
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 10320127

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate?
The IUPAC name of [(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate (CID 140517474) is [(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@H]1C(CO[Si](C)(C)C(C)(C)C)OC(n2cnc3c(N)ncnc32)[C@@H]1OC(=O)CCC(C)=O.
What is the InChIKey of [(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate?
The InChIKey is HDOFLNHBIRFCSZ-AKOMOOGNSA-N. The full InChI is InChI=1S/C26H39N5O8Si/c1-15(32)8-10-18(34)38-21-17(12-36-40(6,7)26(3,4)5)37-25(22(21)39-19(35)11-9-16(2)33)31-14-30-20-23(27)28-13-29-24(20)31/h13-14,17,21-22,25H,8-12H2,1-7H3,(H2,27,28,29)/t17?,21-,22+,25?/m0/s1.
What are the key properties of [(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate?
[(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate has a molecular weight of 577.71 g/mol, XLogP of 2.89, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 140517474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).