tert-butyl 5-[[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

C80H117N9O17Si2 — CID 166047771

IUPACtert-butyl 5-[[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCOc1ccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CC(CCC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CN(Cc3cn([C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O4)c(=O)[nH]c3=O)C(=O)OC(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C80H117N9O17Si2/c1-73(2,3)102-68(91)56(89(71(94)104-75(7,8)9)72(95)105-76(10,11)12)41-36-50(44-86(70(93)103-74(4,5)6)45-51-46-87(69(92)84-66(51)90)60-43-57(106-108(24,25)78(16,17)18)59(98-60)47-97-107(22,23)77(13,14)15)42-58-62-63(101-79(19,20)100-62)67(99-58)88-49-83-61-64(81-48-82-65(61)88)85-80(52-32-28-26-29-33-52,53-34-30-27-31-35-53)54-37-39-55(96-21)40-38-54/h26-35,37-40,46,48-50,56-60,62-63,67H,36,41-45,47H2,1-25H3,(H,81,82,85)(H,84,90,92)/t50?,56?,57-,58+,59+,60+,62+,63+,67+/m0/s1
InChIKeyPPVOJANDQYVLGQ-WGGWDYBASA-N
MW1533.03 g/mol
LogP15.31
Rot. Bonds24

About tert-butyl 5-[[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

tert-butyl 5-[[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (PubChem CID 166047771) has the molecular formula C80H117N9O17Si2 and a molecular weight of 1533.03 g/mol. Its IUPAC name is tert-butyl 5-[[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl 5-[[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
PubChem CID166047771
Molecular FormulaC80H117N9O17Si2
Molecular Weight1533.03 g/mol
Exact Mass1531.81
IUPAC Nametert-butyl 5-[[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCOc1ccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CC(CCC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CN(Cc3cn([C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O4)c(=O)[nH]c3=O)C(=O)OC(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C80H117N9O17Si2/c1-73(2,3)102-68(91)56(89(71(94)104-75(7,8)9)72(95)105-76(10,11)12)41-36-50(44-86(70(93)103-74(4,5)6)45-51-46-87(69(92)84-66(51)90)60-43-57(106-108(24,25)78(16,17)18)59(98-60)47-97-107(22,23)77(13,14)15)42-58-62-63(101-79(19,20)100-62)67(99-58)88-49-83-61-64(81-48-82-65(61)88)85-80(52-32-28-26-29-33-52,53-34-30-27-31-35-53)54-37-39-55(96-21)40-38-54/h26-35,37-40,46,48-50,56-60,62-63,67H,36,41-45,47H2,1-25H3,(H,81,82,85)(H,84,90,92)/t50?,56?,57-,58+,59+,60+,62+,63+,67+/m0/s1
InChIKeyPPVOJANDQYVLGQ-WGGWDYBASA-N
XLogP15.31
TPSA286.78 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001533.03
LogP ≤ 515.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl 5-[[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

3-[[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]methyl]-1H-pyridin-2-one
CID 140822394
tert-butyl (2S)-4-[[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl-[2-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-5-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 162454180
N-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine
CID 59637401
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 16721538
2-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide
CID 140822380
N-[1-[(2R,4S,5R)-4-[[(2S,3S,5R)-3-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methylsulfanylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 100937071
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]carbamate
CID 90737330
5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione
CID 161369393
9-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-2-fluoro-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 169068367
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[2,6-bis(sulfanyl)phenoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 23413272
(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21338227
1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11556527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The IUPAC name of tert-butyl 5-[[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (CID 166047771) is tert-butyl 5-[[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.
What is the SMILES notation for tert-butyl 5-[[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The canonical SMILES for tert-butyl 5-[[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is COc1ccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CC(CCC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CN(Cc3cn([C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O4)c(=O)[nH]c3=O)C(=O)OC(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 5-[[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The InChIKey is PPVOJANDQYVLGQ-WGGWDYBASA-N. The full InChI is InChI=1S/C80H117N9O17Si2/c1-73(2,3)102-68(91)56(89(71(94)104-75(7,8)9)72(95)105-76(10,11)12)41-36-50(44-86(70(93)103-74(4,5)6)45-51-46-87(69(92)84-66(51)90)60-43-57(106-108(24,25)78(16,17)18)59(98-60)47-97-107(22,23)77(13,14)15)42-58-62-63(101-79(19,20)100-62)67(99-58)88-49-83-61-64(81-48-82-65(61)88)85-80(52-32-28-26-29-33-52,53-34-30-27-31-35-53)54-37-39-55(96-21)40-38-54/h26-35,37-40,46,48-50,56-60,62-63,67H,36,41-45,47H2,1-25H3,(H,81,82,85)(H,84,90,92)/t50?,56?,57-,58+,59+,60+,62+,63+,67+/m0/s1.
What are the key properties of tert-butyl 5-[[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
tert-butyl 5-[[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate has a molecular weight of 1533.03 g/mol, XLogP of 15.31, 24 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is sourced from PubChem (CID 166047771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).