sodium;2-[(6aR,8R,9S,9aR)-8-(6-benzamidopurin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]ethyl methanesulfonate;N-[9-[(6aR,8R,9S,9aR)-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxetane]-8-yl]purin-6-yl]benzamide;hydride;oxolane

C67H103N10NaO16SSi4 — CID 162238321

IUPACsodium;2-[(6aR,8R,9S,9aR)-8-(6-benzamidopurin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]ethyl methanesulfonate;N-[9-[(6aR,8R,9S,9aR)-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxetane]-8-yl]purin-6-yl]benzamide;hydride;oxolane
SMILESC1CCOC1.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@](O)(CCOS(C)(=O)=O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@]3(CCO3)[C@@H]2O[Si](C(C)C)(C(C)C)O1.[H-].[Na+]
InChIInChI=1S/C32H49N5O9SSi2.C31H45N5O6Si2.C4H8O.Na.H/c1-20(2)48(21(3)4)43-17-25-27(45-49(46-48,22(5)6)23(7)8)32(39,15-16-42-47(9,40)41)31(44-25)37-19-35-26-28(33-18-34-29(26)37)36-30(38)24-13-11-10-12-14-24;1-19(2)43(20(3)4)39-16-24-26(41-44(42-43,21(5)6)22(7)8)31(14-15-38-31)30(40-24)36-18-34-25-27(32-17-33-28(25)36)35-29(37)23-12-10-9-11-13-23;1-2-4-5-3-1;;/h10-14,18-23,25,27,31,39H,15-17H2,1-9H3,(H,33,34,36,38);9-13,17-22,24,26,30H,14-16H2,1-8H3,(H,32,33,35,37);1-4H2;;/q;;;+1;-1/t25-,27-,31-,32+;24-,26-,30-,31+;;;/m11.../s1
InChIKeyHFFQNBKGLSHLRX-UCTYVKRRSA-N
MW1472.02 g/mol
LogP9.03
Rot. Bonds18

About sodium;2-[(6aR,8R,9S,9aR)-8-(6-benzamidopurin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]ethyl methanesulfonate;N-[9-[(6aR,8R,9S,9aR)-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxetane]-8-yl]purin-6-yl]benzamide;hydride;oxolane

sodium;2-[(6aR,8R,9S,9aR)-8-(6-benzamidopurin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]ethyl methanesulfonate;N-[9-[(6aR,8R,9S,9aR)-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxetane]-8-yl]purin-6-yl]benzamide;hydride;oxolane (PubChem CID 162238321) has the molecular formula C67H103N10NaO16SSi4 and a molecular weight of 1472.02 g/mol. Its IUPAC name is sodium;2-[(6aR,8R,9S,9aR)-8-(6-benzamidopurin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]ethyl methanesulfonate;N-[9-[(6aR,8R,9S,9aR)-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxetane]-8-yl]purin-6-yl]benzamide;hydride;oxolane.

Molecular Properties

Compound Namesodium;2-[(6aR,8R,9S,9aR)-8-(6-benzamidopurin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]ethyl methanesulfonate;N-[9-[(6aR,8R,9S,9aR)-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxetane]-8-yl]purin-6-yl]benzamide;hydride;oxolane
PubChem CID162238321
Molecular FormulaC67H103N10NaO16SSi4
Molecular Weight1472.02 g/mol
Exact Mass1470.62
IUPAC Namesodium;2-[(6aR,8R,9S,9aR)-8-(6-benzamidopurin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]ethyl methanesulfonate;N-[9-[(6aR,8R,9S,9aR)-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxetane]-8-yl]purin-6-yl]benzamide;hydride;oxolane
SMILESC1CCOC1.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@](O)(CCOS(C)(=O)=O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@]3(CCO3)[C@@H]2O[Si](C(C)C)(C(C)C)O1.[H-].[Na+]
InChIInChI=1S/C32H49N5O9SSi2.C31H45N5O6Si2.C4H8O.Na.H/c1-20(2)48(21(3)4)43-17-25-27(45-49(46-48,22(5)6)23(7)8)32(39,15-16-42-47(9,40)41)31(44-25)37-19-35-26-28(33-18-34-29(26)37)36-30(38)24-13-11-10-12-14-24;1-19(2)43(20(3)4)39-16-24-26(41-44(42-43,21(5)6)22(7)8)31(14-15-38-31)30(40-24)36-18-34-25-27(32-17-33-28(25)36)35-29(37)23-12-10-9-11-13-23;1-2-4-5-3-1;;/h10-14,18-23,25,27,31,39H,15-17H2,1-9H3,(H,33,34,36,38);9-13,17-22,24,26,30H,14-16H2,1-8H3,(H,32,33,35,37);1-4H2;;/q;;;+1;-1/t25-,27-,31-,32+;24-,26-,30-,31+;;;/m11.../s1
InChIKeyHFFQNBKGLSHLRX-UCTYVKRRSA-N
XLogP9.03
TPSA301.30 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001472.02
LogP ≤ 59.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze sodium;2-[(6aR,8R,9S,9aR)-8-(6-benzamidopurin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]ethyl methanesulfonate;N-[9-[(6aR,8R,9S,9aR)-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxetane]-8-yl]purin-6-yl]benzamide;hydride;oxolane with MolForge

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Related Compounds

N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide
CID 11169469
N-[9-[(6aR,8R,9R,9aS)-9-(hydroxymethyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide
CID 53356168
N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide
CID 11692964
N-[9-[(6aR,8R,9R,9aR)-9-(azidomethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide
CID 15476717
N-[9-[(6aR,8R,9aS)-9-[2-(2-aminoethoxy)ethoxymethoxy]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide
CID 169041988
N-[9-[(1R,8S,9S,13R)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,12-pentaoxa-4,6-disilatricyclo[7.2.2.01,8]tridecan-13-yl]purin-6-yl]benzamide
CID 21457220
N-[9-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-methyl-7-(oxan-2-yloxy)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide
CID 153293703
O-[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate
CID 88614984
N-[9-[(6aR,8R,9S,9aS)-9-(2-hydroxyethyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxybenzamide
CID 156679969
9H-fluoren-9-ylmethyl N-[2-[2-[[(6aR,8R,9R,9aR)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]ethyl]carbamate
CID 156645981
3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate
CID 11273592
N-[9-[(2R,5R)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66584438

Frequently Asked Questions

What is the IUPAC name of sodium;2-[(6aR,8R,9S,9aR)-8-(6-benzamidopurin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]ethyl methanesulfonate;N-[9-[(6aR,8R,9S,9aR)-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxetane]-8-yl]purin-6-yl]benzamide;hydride;oxolane?
The IUPAC name of sodium;2-[(6aR,8R,9S,9aR)-8-(6-benzamidopurin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]ethyl methanesulfonate;N-[9-[(6aR,8R,9S,9aR)-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxetane]-8-yl]purin-6-yl]benzamide;hydride;oxolane (CID 162238321) is sodium;2-[(6aR,8R,9S,9aR)-8-(6-benzamidopurin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]ethyl methanesulfonate;N-[9-[(6aR,8R,9S,9aR)-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxetane]-8-yl]purin-6-yl]benzamide;hydride;oxolane.
What is the SMILES notation for sodium;2-[(6aR,8R,9S,9aR)-8-(6-benzamidopurin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]ethyl methanesulfonate;N-[9-[(6aR,8R,9S,9aR)-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxetane]-8-yl]purin-6-yl]benzamide;hydride;oxolane?
The canonical SMILES for sodium;2-[(6aR,8R,9S,9aR)-8-(6-benzamidopurin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]ethyl methanesulfonate;N-[9-[(6aR,8R,9S,9aR)-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxetane]-8-yl]purin-6-yl]benzamide;hydride;oxolane is C1CCOC1.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@](O)(CCOS(C)(=O)=O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@]3(CCO3)[C@@H]2O[Si](C(C)C)(C(C)C)O1.[H-].[Na+].
What is the InChIKey of sodium;2-[(6aR,8R,9S,9aR)-8-(6-benzamidopurin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]ethyl methanesulfonate;N-[9-[(6aR,8R,9S,9aR)-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxetane]-8-yl]purin-6-yl]benzamide;hydride;oxolane?
The InChIKey is HFFQNBKGLSHLRX-UCTYVKRRSA-N. The full InChI is InChI=1S/C32H49N5O9SSi2.C31H45N5O6Si2.C4H8O.Na.H/c1-20(2)48(21(3)4)43-17-25-27(45-49(46-48,22(5)6)23(7)8)32(39,15-16-42-47(9,40)41)31(44-25)37-19-35-26-28(33-18-34-29(26)37)36-30(38)24-13-11-10-12-14-24;1-19(2)43(20(3)4)39-16-24-26(41-44(42-43,21(5)6)22(7)8)31(14-15-38-31)30(40-24)36-18-34-25-27(32-17-33-28(25)36)35-29(37)23-12-10-9-11-13-23;1-2-4-5-3-1;;/h10-14,18-23,25,27,31,39H,15-17H2,1-9H3,(H,33,34,36,38);9-13,17-22,24,26,30H,14-16H2,1-8H3,(H,32,33,35,37);1-4H2;;/q;;;+1;-1/t25-,27-,31-,32+;24-,26-,30-,31+;;;/m11.../s1.
What are the key properties of sodium;2-[(6aR,8R,9S,9aR)-8-(6-benzamidopurin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]ethyl methanesulfonate;N-[9-[(6aR,8R,9S,9aR)-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxetane]-8-yl]purin-6-yl]benzamide;hydride;oxolane?
sodium;2-[(6aR,8R,9S,9aR)-8-(6-benzamidopurin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]ethyl methanesulfonate;N-[9-[(6aR,8R,9S,9aR)-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxetane]-8-yl]purin-6-yl]benzamide;hydride;oxolane has a molecular weight of 1472.02 g/mol, XLogP of 9.03, 18 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[(6aR,8R,9S,9aR)-8-(6-benzamidopurin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]ethyl methanesulfonate;N-[9-[(6aR,8R,9S,9aR)-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxetane]-8-yl]purin-6-yl]benzamide;hydride;oxolane is sourced from PubChem (CID 162238321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).