[(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane

C29H33ClN4O3SeSi — CID 102103458

IUPAC[(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[Se][C@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C29H33ClN4O3SeSi/c1-28(2,3)39(19-12-8-6-9-13-19,20-14-10-7-11-15-20)35-16-21-23-24(37-29(4,5)36-23)27(38-21)34-18-33-22-25(30)31-17-32-26(22)34/h6-15,17-18,21,23-24,27H,16H2,1-5H3/t21-,23-,24-,27-/m1/s1
InChIKeyMWIFQRWBMOQKSC-VBHAUSMQSA-N
MW628.11 g/mol
LogP4.58
Rot. Bonds6

About [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane

[(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 102103458) has the molecular formula C29H33ClN4O3SeSi and a molecular weight of 628.11 g/mol. Its IUPAC name is [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID102103458
Molecular FormulaC29H33ClN4O3SeSi
Molecular Weight628.11 g/mol
Exact Mass628.12
IUPAC Name[(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[Se][C@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C29H33ClN4O3SeSi/c1-28(2,3)39(19-12-8-6-9-13-19,20-14-10-7-11-15-20)35-16-21-23-24(37-29(4,5)36-23)27(38-21)34-18-33-22-25(30)31-17-32-26(22)34/h6-15,17-18,21,23-24,27H,16H2,1-5H3/t21-,23-,24-,27-/m1/s1
InChIKeyMWIFQRWBMOQKSC-VBHAUSMQSA-N
XLogP4.58
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.11
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane with MolForge

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Related Compounds

tert-butyl-[2-[(2S,3R)-3-(6-chloropurin-9-yl)oxolan-2-yl]ethoxy]-diphenylsilane
CID 134835032
[(3aS,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane
CID 153401744
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine
CID 25260175
[(3aR,6R,6aS)-6-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane
CID 155738646
9-[(3aR,4R,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine
CID 87303702
tert-butyl-[[4-(6-chloro-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methoxy]-diphenylsilane
CID 54310455
(2R,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolane-3,4-diol
CID 70810152
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-3,4-diol
CID 11081703
9-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropurine
CID 163281984
[(2R,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(6-chloropurin-9-yl)-4-[[2-(9H-fluoren-1-yl)acetyl]amino]oxolan-3-yl] acetate
CID 87733230
6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine
CID 58940538
(3aR,4R,6S)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 134692425

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane (CID 102103458) is [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[Se][C@H]2n1cnc2c(Cl)ncnc21.
What is the InChIKey of [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is MWIFQRWBMOQKSC-VBHAUSMQSA-N. The full InChI is InChI=1S/C29H33ClN4O3SeSi/c1-28(2,3)39(19-12-8-6-9-13-19,20-14-10-7-11-15-20)35-16-21-23-24(37-29(4,5)36-23)27(38-21)34-18-33-22-25(30)31-17-32-26(22)34/h6-15,17-18,21,23-24,27H,16H2,1-5H3/t21-,23-,24-,27-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane?
[(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 628.11 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 102103458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).