[(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] methanesulfonate

C28H34N4O9S2Si — CID 135424068

IUPAC[(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] methanesulfonate
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H34N4O9S2Si/c1-28(2,3)44(19-12-8-6-9-13-19,20-14-10-7-11-15-20)38-16-21-23(40-42(4,34)35)24(41-43(5,36)37)27(39-21)32-18-31-22-25(32)29-17-30-26(22)33/h6-15,17-18,21,23-24,27H,16H2,1-5H3,(H,29,30,33)/t21-,23-,24-,27-/m1/s1
InChIKeyJMTOTTVUSIADMH-VBHAUSMQSA-N
MW662.82 g/mol
LogP1.28
Rot. Bonds10

About [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] methanesulfonate

[(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] methanesulfonate (PubChem CID 135424068) has the molecular formula C28H34N4O9S2Si and a molecular weight of 662.82 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] methanesulfonate
PubChem CID135424068
Molecular FormulaC28H34N4O9S2Si
Molecular Weight662.82 g/mol
Exact Mass662.15
IUPAC Name[(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] methanesulfonate
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H34N4O9S2Si/c1-28(2,3)44(19-12-8-6-9-13-19,20-14-10-7-11-15-20)38-16-21-23(40-42(4,34)35)24(41-43(5,36)37)27(39-21)32-18-31-22-25(32)29-17-30-26(22)33/h6-15,17-18,21,23-24,27H,16H2,1-5H3,(H,29,30,33)/t21-,23-,24-,27-/m1/s1
InChIKeyJMTOTTVUSIADMH-VBHAUSMQSA-N
XLogP1.28
TPSA168.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.82
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

9-[(3R,4S)-3,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-2-yl]-1H-purin-6-one
CID 135446090
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 136690084
9-[(3aR,4S,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 136811101
9-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-2-yl]-1H-purin-6-one
CID 135480219
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-3,4-diol
CID 11081703
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[(3aR,4S,6S,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 135677502
2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 136914028
[2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate
CID 135459447
N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2-(methylideneamino)oxyethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136901632
9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136716934

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] methanesulfonate?
The IUPAC name of [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] methanesulfonate (CID 135424068) is [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] methanesulfonate is CC(C)(C)[Si](OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] methanesulfonate?
The InChIKey is JMTOTTVUSIADMH-VBHAUSMQSA-N. The full InChI is InChI=1S/C28H34N4O9S2Si/c1-28(2,3)44(19-12-8-6-9-13-19,20-14-10-7-11-15-20)38-16-21-23(40-42(4,34)35)24(41-43(5,36)37)27(39-21)32-18-31-22-25(32)29-17-30-26(22)33/h6-15,17-18,21,23-24,27H,16H2,1-5H3,(H,29,30,33)/t21-,23-,24-,27-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] methanesulfonate?
[(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] methanesulfonate has a molecular weight of 662.82 g/mol, XLogP of 1.28, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] methanesulfonate is sourced from PubChem (CID 135424068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).