9-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one

C16H26N4O4Si — CID 175717588

IUPAC9-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
SMILESCC(C)(C)[Si](C)(C)C(O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)C[C@@H]1O
InChIInChI=1S/C16H26N4O4Si/c1-16(2,3)25(4,5)15(23)12-9(21)6-10(24-12)20-8-19-11-13(20)17-7-18-14(11)22/h7-10,12,15,21,23H,6H2,1-5H3,(H,17,18,22)/t9-,10+,12-,15?/m0/s1
InChIKeyYIVPGMQZTZVKSX-SCYBJBRLSA-N
MW366.49 g/mol
LogP1.18
Rot. Bonds3

About 9-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one

9-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 175717588) has the molecular formula C16H26N4O4Si and a molecular weight of 366.49 g/mol. Its IUPAC name is 9-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
PubChem CID175717588
Molecular FormulaC16H26N4O4Si
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name9-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
SMILESCC(C)(C)[Si](C)(C)C(O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)C[C@@H]1O
InChIInChI=1S/C16H26N4O4Si/c1-16(2,3)25(4,5)15(23)12-9(21)6-10(24-12)20-8-19-11-13(20)17-7-18-14(11)22/h7-10,12,15,21,23H,6H2,1-5H3,(H,17,18,22)/t9-,10+,12-,15?/m0/s1
InChIKeyYIVPGMQZTZVKSX-SCYBJBRLSA-N
XLogP1.18
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-hydroxyethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]acetamide
CID 135493687
9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 175719934
9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 172642337
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135398614
2'-Deoxyinosine-5'-phosphate sodium
CID 135705215
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 162130379
9-[(1R,2R)-2-hydroxycyclohexyl]-1H-purin-6-one
CID 135431287
9-[(2R,4S)-5-(fluoromethylidene)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 173342150
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid
CID 174812029

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one (CID 175717588) is 9-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one is CC(C)(C)[Si](C)(C)C(O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)C[C@@H]1O.
What is the InChIKey of 9-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is YIVPGMQZTZVKSX-SCYBJBRLSA-N. The full InChI is InChI=1S/C16H26N4O4Si/c1-16(2,3)25(4,5)15(23)12-9(21)6-10(24-12)20-8-19-11-13(20)17-7-18-14(11)22/h7-10,12,15,21,23H,6H2,1-5H3,(H,17,18,22)/t9-,10+,12-,15?/m0/s1.
What are the key properties of 9-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
9-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 366.49 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 175717588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).