tert-butyl N-[9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamate

C31H47N7O6Si — CID 168832112

IUPACtert-butyl N-[9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamate
SMILESC#CCCC1(CCN(C(=O)OC(C)(C)C)c2ncnc3c2ncn3[C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)C3OC(C)(C)O[C@H]32)N=N1
InChIInChI=1S/C31H47N7O6Si/c1-12-13-14-31(35-36-31)15-16-37(27(39)44-28(2,3)4)24-21-25(33-18-32-24)38(19-34-21)26-23-22(42-30(8,9)43-23)20(41-26)17-40-45(10,11)29(5,6)7/h1,18-20,22-23,26H,13-17H2,2-11H3/t20-,22?,23+,26-/m0/s1
InChIKeyFNIVGWCHWLZAHI-DRKMWDGGSA-N
MW641.85 g/mol
LogP5.97
Rot. Bonds10

About tert-butyl N-[9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamate

tert-butyl N-[9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamate (PubChem CID 168832112) has the molecular formula C31H47N7O6Si and a molecular weight of 641.85 g/mol. Its IUPAC name is tert-butyl N-[9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamate
PubChem CID168832112
Molecular FormulaC31H47N7O6Si
Molecular Weight641.85 g/mol
Exact Mass641.34
IUPAC Nametert-butyl N-[9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamate
SMILESC#CCCC1(CCN(C(=O)OC(C)(C)C)c2ncnc3c2ncn3[C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)C3OC(C)(C)O[C@H]32)N=N1
InChIInChI=1S/C31H47N7O6Si/c1-12-13-14-31(35-36-31)15-16-37(27(39)44-28(2,3)4)24-21-25(33-18-32-24)38(19-34-21)26-23-22(42-30(8,9)43-23)20(41-26)17-40-45(10,11)29(5,6)7/h1,18-20,22-23,26H,13-17H2,2-11H3/t20-,22?,23+,26-/m0/s1
InChIKeyFNIVGWCHWLZAHI-DRKMWDGGSA-N
XLogP5.97
TPSA134.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.85
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[(1R)-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163885632
9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 168832119
tert-butyl N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-sulfamoylcarbamate
CID 134953699
[(3aR,4R,6R,6aS)-4-[6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 162858832
tert-butyl N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]-N-[(4-iodophenyl)methyl]carbamate
CID 90985380
tert-butyl N-[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]-N-[(4-iodophenyl)methyl]carbamate
CID 59736559
tert-butyl N-[9-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 122534103
[(3aR,4R,6R,6aR)-4-(6-bromopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 86607305
ethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate
CID 164935162
9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-amino-1H-purin-2-one
CID 11729835
CID 118478703
CID 118478703
methyl 2-[[(3aR,4R,6R,6aR)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-phosphorosooxyacetate
CID 126586570

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamate (CID 168832112) is tert-butyl N-[9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamate is C#CCCC1(CCN(C(=O)OC(C)(C)C)c2ncnc3c2ncn3[C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)C3OC(C)(C)O[C@H]32)N=N1.
What is the InChIKey of tert-butyl N-[9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamate?
The InChIKey is FNIVGWCHWLZAHI-DRKMWDGGSA-N. The full InChI is InChI=1S/C31H47N7O6Si/c1-12-13-14-31(35-36-31)15-16-37(27(39)44-28(2,3)4)24-21-25(33-18-32-24)38(19-34-21)26-23-22(42-30(8,9)43-23)20(41-26)17-40-45(10,11)29(5,6)7/h1,18-20,22-23,26H,13-17H2,2-11H3/t20-,22?,23+,26-/m0/s1.
What are the key properties of tert-butyl N-[9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamate?
tert-butyl N-[9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamate has a molecular weight of 641.85 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]carbamate is sourced from PubChem (CID 168832112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).