2-[2-fluoro-6-(3-trimethylsilylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C16H26FN5O4Si — CID 57429326

IUPAC2-[2-fluoro-6-(3-trimethylsilylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC[Si](C)(C)CCCNc1nc(F)nc2c1ncn2C1OC(CO)C(O)C1O
InChIInChI=1S/C16H26FN5O4Si/c1-27(2,3)6-4-5-18-13-10-14(21-16(17)20-13)22(8-19-10)15-12(25)11(24)9(7-23)26-15/h8-9,11-12,15,23-25H,4-7H2,1-3H3,(H,18,20,21)
InChIKeyHHOLLNTYMXHGFN-UHFFFAOYSA-N
MW399.50 g/mol
LogP0.72
Rot. Bonds7

About 2-[2-fluoro-6-(3-trimethylsilylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

2-[2-fluoro-6-(3-trimethylsilylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 57429326) has the molecular formula C16H26FN5O4Si and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[2-fluoro-6-(3-trimethylsilylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-[2-fluoro-6-(3-trimethylsilylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID57429326
Molecular FormulaC16H26FN5O4Si
Molecular Weight399.50 g/mol
Exact Mass399.17
IUPAC Name2-[2-fluoro-6-(3-trimethylsilylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC[Si](C)(C)CCCNc1nc(F)nc2c1ncn2C1OC(CO)C(O)C1O
InChIInChI=1S/C16H26FN5O4Si/c1-27(2,3)6-4-5-18-13-10-14(21-16(17)20-13)22(8-19-10)15-12(25)11(24)9(7-23)26-15/h8-9,11-12,15,23-25H,4-7H2,1-3H3,(H,18,20,21)
InChIKeyHHOLLNTYMXHGFN-UHFFFAOYSA-N
XLogP0.72
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5S)-2-[2-amino-6-[4-[[2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876447
(2S,3S,4R,5S)-2-[2-amino-6-[5-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10722696
2-[2-fluoro-6-(piperidin-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 23367726
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513
(3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876589
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 175069794
(2R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbutylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 66721798
4-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoic acid
CID 6561295
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-(3-trimethylsilylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of 2-[2-fluoro-6-(3-trimethylsilylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 57429326) is 2-[2-fluoro-6-(3-trimethylsilylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-[2-fluoro-6-(3-trimethylsilylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for 2-[2-fluoro-6-(3-trimethylsilylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is C[Si](C)(C)CCCNc1nc(F)nc2c1ncn2C1OC(CO)C(O)C1O.
What is the InChIKey of 2-[2-fluoro-6-(3-trimethylsilylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is HHOLLNTYMXHGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN5O4Si/c1-27(2,3)6-4-5-18-13-10-14(21-16(17)20-13)22(8-19-10)15-12(25)11(24)9(7-23)26-15/h8-9,11-12,15,23-25H,4-7H2,1-3H3,(H,18,20,21).
What are the key properties of 2-[2-fluoro-6-(3-trimethylsilylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
2-[2-fluoro-6-(3-trimethylsilylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 399.50 g/mol, XLogP of 0.72, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-(3-trimethylsilylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 57429326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).