9-[(3R,4S,5S)-4-bis(trimethylsilyloxy)phosphoryl-3-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]-N-trimethylsilylpurin-6-amine

C25H54N5O6PSi5 — CID 91750512

IUPAC9-[(3R,4S,5S)-4-bis(trimethylsilyloxy)phosphoryl-3-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]-N-trimethylsilylpurin-6-amine
SMILESC[Si](C)(C)Nc1ncnc2c1ncn2C1O[C@@H](CO[Si](C)(C)C)[C@H](P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C25H54N5O6PSi5/c1-38(2,3)29-23-20-24(27-17-26-23)30(18-28-20)25-21(34-40(7,8)9)22(19(33-25)16-32-39(4,5)6)37(31,35-41(10,11)12)36-42(13,14)15/h17-19,21-22,25H,16H2,1-15H3,(H,26,27,29)/t19-,21-,22-,25?/m0/s1
InChIKeyLBUJHLOVLBSSMK-WTHYHGFTSA-N
MW692.14 g/mol
LogP7.31
Rot. Bonds13

About 9-[(3R,4S,5S)-4-bis(trimethylsilyloxy)phosphoryl-3-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]-N-trimethylsilylpurin-6-amine

9-[(3R,4S,5S)-4-bis(trimethylsilyloxy)phosphoryl-3-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]-N-trimethylsilylpurin-6-amine (PubChem CID 91750512) has the molecular formula C25H54N5O6PSi5 and a molecular weight of 692.14 g/mol. Its IUPAC name is 9-[(3R,4S,5S)-4-bis(trimethylsilyloxy)phosphoryl-3-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]-N-trimethylsilylpurin-6-amine.

Molecular Properties

Compound Name9-[(3R,4S,5S)-4-bis(trimethylsilyloxy)phosphoryl-3-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]-N-trimethylsilylpurin-6-amine
PubChem CID91750512
Molecular FormulaC25H54N5O6PSi5
Molecular Weight692.14 g/mol
Exact Mass691.27
IUPAC Name9-[(3R,4S,5S)-4-bis(trimethylsilyloxy)phosphoryl-3-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]-N-trimethylsilylpurin-6-amine
SMILESC[Si](C)(C)Nc1ncnc2c1ncn2C1O[C@@H](CO[Si](C)(C)C)[C@H](P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C25H54N5O6PSi5/c1-38(2,3)29-23-20-24(27-17-26-23)30(18-28-20)25-21(34-40(7,8)9)22(19(33-25)16-32-39(4,5)6)37(31,35-41(10,11)12)36-42(13,14)15/h17-19,21-22,25H,16H2,1-15H3,(H,26,27,29)/t19-,21-,22-,25?/m0/s1
InChIKeyLBUJHLOVLBSSMK-WTHYHGFTSA-N
XLogP7.31
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.14
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

9-[5-(ethylsulfanylmethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine
CID 552499
N-trimethylsilyl-9-[(4R,5S)-4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]purin-6-amine
CID 6431571
bis(trimethylsilyl) [2-[2-(trimethylsilylamino)-6-trimethylsilyloxypurin-9-yl]-4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-3-yl] phosphate
CID 6428467
9-[(2S,3S,4S,5S)-3,4-bis(trimethylsilyloxy)-5-(trimethylsilyloxymethyl)oxolan-2-yl]-N-trimethylsilyl-6-trimethylsilyloxypurin-2-amine
CID 91746614
9-[(2S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[tert-butyl(dimethyl)silyl]purin-6-amine
CID 6429455
N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]formamide
CID 169447560
9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-cyclopentylpurin-6-amine
CID 135015562
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 169016791
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 146506625
[(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate
CID 57153738
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
CID 162470644

Frequently Asked Questions

What is the IUPAC name of 9-[(3R,4S,5S)-4-bis(trimethylsilyloxy)phosphoryl-3-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]-N-trimethylsilylpurin-6-amine?
The IUPAC name of 9-[(3R,4S,5S)-4-bis(trimethylsilyloxy)phosphoryl-3-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]-N-trimethylsilylpurin-6-amine (CID 91750512) is 9-[(3R,4S,5S)-4-bis(trimethylsilyloxy)phosphoryl-3-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]-N-trimethylsilylpurin-6-amine.
What is the SMILES notation for 9-[(3R,4S,5S)-4-bis(trimethylsilyloxy)phosphoryl-3-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]-N-trimethylsilylpurin-6-amine?
The canonical SMILES for 9-[(3R,4S,5S)-4-bis(trimethylsilyloxy)phosphoryl-3-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]-N-trimethylsilylpurin-6-amine is C[Si](C)(C)Nc1ncnc2c1ncn2C1O[C@@H](CO[Si](C)(C)C)[C@H](P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.
What is the InChIKey of 9-[(3R,4S,5S)-4-bis(trimethylsilyloxy)phosphoryl-3-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]-N-trimethylsilylpurin-6-amine?
The InChIKey is LBUJHLOVLBSSMK-WTHYHGFTSA-N. The full InChI is InChI=1S/C25H54N5O6PSi5/c1-38(2,3)29-23-20-24(27-17-26-23)30(18-28-20)25-21(34-40(7,8)9)22(19(33-25)16-32-39(4,5)6)37(31,35-41(10,11)12)36-42(13,14)15/h17-19,21-22,25H,16H2,1-15H3,(H,26,27,29)/t19-,21-,22-,25?/m0/s1.
What are the key properties of 9-[(3R,4S,5S)-4-bis(trimethylsilyloxy)phosphoryl-3-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]-N-trimethylsilylpurin-6-amine?
9-[(3R,4S,5S)-4-bis(trimethylsilyloxy)phosphoryl-3-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]-N-trimethylsilylpurin-6-amine has a molecular weight of 692.14 g/mol, XLogP of 7.31, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3R,4S,5S)-4-bis(trimethylsilyloxy)phosphoryl-3-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]-N-trimethylsilylpurin-6-amine is sourced from PubChem (CID 91750512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).