disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-N-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine;1-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-isocyanoethoxy)-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-chloropurin-6-yl]propan-2-one;bis(N,N-diethylethanamine);triethylazanium

C133H210ClN32Na2O31P6S7Si4+ — CID 163608331

IUPACdisodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-N-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine;1-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-isocyanoethoxy)-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-chloropurin-6-yl]propan-2-one;bis(N,N-diethylethanamine);triethylazanium
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)nc(NCCN)nc54)[C@H](OP(=S)(S)OC[C@H]2O[C@H]1n1cc2c4c(ncnc41)CCCC2)[C@@H]3O[Si](C)(C)C(C)(C)C.CCN(CC)CC.CCN(CC)CC.CC[NH+](CC)CC.NCCNc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)([S-])O[C@H]5[C@@H](O)[C@H](n6cc7c8c(ncnc86)CCCC7)O[C@@H]5COP(O)(=S)O[C@@H]3[C@@H]4O)c2n1.[C-]#[N+]CCOP1(=S)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)N(C(=O)c3ccccc3)CCC4)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP([O-])(=S)OC[C@H]2O[C@@H](n3cnc4c(CC(C)=O)nc(Cl)nc43)[C@H](O1)[C@@H]2O[Si](C)(C)C(C)(C)C.[Na+].[Na+]
InChIInChI=1S/C49H66ClN9O12P2S2Si2.C39H64N10O9P2S3Si2.C27H36N10O10P2S2.3C6H15N.2Na/c1-29(60)23-32-36-43(56-47(50)55-32)59(28-54-36)45-39-38(70-76(9,10)48(2,3)4)34(67-45)25-64-72(62,74)68-37-33(26-65-73(75,69-39)63-22-20-51-8)66-46(40(37)71-77(11,12)49(5,6)7)58-24-31-19-16-21-57(41-35(31)42(58)53-27-52-41)44(61)30-17-14-13-15-18-30;1-38(2,3)64(7,8)57-29-25-18-51-59(50,61)55-28-24(19-52-60(62,63)56-30(29)35(54-25)49-21-45-27-32(41)46-37(42-16-15-40)47-34(27)49)53-36(31(28)58-65(9,10)39(4,5)6)48-17-22-13-11-12-14-23-26(22)33(48)44-20-43-23;28-5-6-30-27-34-22(29)17-24(35-27)37(11-33-17)26-21-18(38)14(44-26)8-42-48(40,50)46-20-15(9-43-49(41,51)47-21)45-25(19(20)39)36-7-12-3-1-2-4-13-16(12)23(36)32-10-31-13;3*1-4-7(5-2)6-3;;/h13-15,17-18,24,27-28,33-34,37-40,45-46H,16,19-23,25-26H2,1-7,9-12H3,(H,62,74);17,20-21,24-25,28-31,35-36H,11-16,18-19,40H2,1-10H3,(H,50,61)(H,62,63)(H3,41,42,46,47);7,10-11,14-15,18-21,25-26,38-39H,1-6,8-9,28H2,(H,40,50)(H,41,51)(H3,29,30,34,35);3*4-6H2,1-3H3;;/q;;;;;;2*+1/p-1/t33-,34-,37-,38-,39-,40-,45-,46-,72?,73?;24-,25-,28-,29-,30-,31-,35-,36-,59?;14-,15-,18-,19-,20-,21-,25-,26-,48?,49?;;;;;/m111...../s1
InChIKeyZYSVPVASAIWMCT-WBMVFESWSA-M
MW3357.43 g/mol
LogP12.60
Rot. Bonds35

About disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-N-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine;1-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-isocyanoethoxy)-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-chloropurin-6-yl]propan-2-one;bis(N,N-diethylethanamine);triethylazanium

disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-N-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine;1-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-isocyanoethoxy)-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-chloropurin-6-yl]propan-2-one;bis(N,N-diethylethanamine);triethylazanium (PubChem CID 163608331) has the molecular formula C133H210ClN32Na2O31P6S7Si4+ and a molecular weight of 3357.43 g/mol. Its IUPAC name is disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-N-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine;1-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-isocyanoethoxy)-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-chloropurin-6-yl]propan-2-one;bis(N,N-diethylethanamine);triethylazanium.

Molecular Properties

Compound Namedisodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-N-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine;1-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-isocyanoethoxy)-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-chloropurin-6-yl]propan-2-one;bis(N,N-diethylethanamine);triethylazanium
PubChem CID163608331
Molecular FormulaC133H210ClN32Na2O31P6S7Si4+
Molecular Weight3357.43 g/mol
Exact Mass3354.09
IUPAC Namedisodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-N-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine;1-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-isocyanoethoxy)-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-chloropurin-6-yl]propan-2-one;bis(N,N-diethylethanamine);triethylazanium
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)nc(NCCN)nc54)[C@H](OP(=S)(S)OC[C@H]2O[C@H]1n1cc2c4c(ncnc41)CCCC2)[C@@H]3O[Si](C)(C)C(C)(C)C.CCN(CC)CC.CCN(CC)CC.CC[NH+](CC)CC.NCCNc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)([S-])O[C@H]5[C@@H](O)[C@H](n6cc7c8c(ncnc86)CCCC7)O[C@@H]5COP(O)(=S)O[C@@H]3[C@@H]4O)c2n1.[C-]#[N+]CCOP1(=S)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)N(C(=O)c3ccccc3)CCC4)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP([O-])(=S)OC[C@H]2O[C@@H](n3cnc4c(CC(C)=O)nc(Cl)nc43)[C@H](O1)[C@@H]2O[Si](C)(C)C(C)(C)C.[Na+].[Na+]
InChIInChI=1S/C49H66ClN9O12P2S2Si2.C39H64N10O9P2S3Si2.C27H36N10O10P2S2.3C6H15N.2Na/c1-29(60)23-32-36-43(56-47(50)55-32)59(28-54-36)45-39-38(70-76(9,10)48(2,3)4)34(67-45)25-64-72(62,74)68-37-33(26-65-73(75,69-39)63-22-20-51-8)66-46(40(37)71-77(11,12)49(5,6)7)58-24-31-19-16-21-57(41-35(31)42(58)53-27-52-41)44(61)30-17-14-13-15-18-30;1-38(2,3)64(7,8)57-29-25-18-51-59(50,61)55-28-24(19-52-60(62,63)56-30(29)35(54-25)49-21-45-27-32(41)46-37(42-16-15-40)47-34(27)49)53-36(31(28)58-65(9,10)39(4,5)6)48-17-22-13-11-12-14-23-26(22)33(48)44-20-43-23;28-5-6-30-27-34-22(29)17-24(35-27)37(11-33-17)26-21-18(38)14(44-26)8-42-48(40,50)46-20-15(9-43-49(41,51)47-21)45-25(19(20)39)36-7-12-3-1-2-4-13-16(12)23(36)32-10-31-13;3*1-4-7(5-2)6-3;;/h13-15,17-18,24,27-28,33-34,37-40,45-46H,16,19-23,25-26H2,1-7,9-12H3,(H,62,74);17,20-21,24-25,28-31,35-36H,11-16,18-19,40H2,1-10H3,(H,50,61)(H,62,63)(H3,41,42,46,47);7,10-11,14-15,18-21,25-26,38-39H,1-6,8-9,28H2,(H,40,50)(H,41,51)(H3,29,30,34,35);3*4-6H2,1-3H3;;/q;;;;;;2*+1/p-1/t33-,34-,37-,38-,39-,40-,45-,46-,72?,73?;24-,25-,28-,29-,30-,31-,35-,36-,59?;14-,15-,18-,19-,20-,21-,25-,26-,48?,49?;;;;;/m111...../s1
InChIKeyZYSVPVASAIWMCT-WBMVFESWSA-M
XLogP12.60
TPSA737.07 Ų
H-Bond Donors12
H-Bond Acceptors64
Rotatable Bonds35
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003357.43
LogP ≤ 512.60
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1064

Analyze disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-N-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine;1-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-isocyanoethoxy)-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-chloropurin-6-yl]propan-2-one;bis(N,N-diethylethanamine);triethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-N-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine;1-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-isocyanoethoxy)-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-chloropurin-6-yl]propan-2-one;bis(N,N-diethylethanamine);triethylazanium?
The IUPAC name of disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-N-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine;1-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-isocyanoethoxy)-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-chloropurin-6-yl]propan-2-one;bis(N,N-diethylethanamine);triethylazanium (CID 163608331) is disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-N-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine;1-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-isocyanoethoxy)-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-chloropurin-6-yl]propan-2-one;bis(N,N-diethylethanamine);triethylazanium.
What is the SMILES notation for disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-N-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine;1-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-isocyanoethoxy)-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-chloropurin-6-yl]propan-2-one;bis(N,N-diethylethanamine);triethylazanium?
The canonical SMILES for disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-N-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine;1-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-isocyanoethoxy)-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-chloropurin-6-yl]propan-2-one;bis(N,N-diethylethanamine);triethylazanium is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(N)nc(NCCN)nc54)[C@H](OP(=S)(S)OC[C@H]2O[C@H]1n1cc2c4c(ncnc41)CCCC2)[C@@H]3O[Si](C)(C)C(C)(C)C.CCN(CC)CC.CCN(CC)CC.CC[NH+](CC)CC.NCCNc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)([S-])O[C@H]5[C@@H](O)[C@H](n6cc7c8c(ncnc86)CCCC7)O[C@@H]5COP(O)(=S)O[C@@H]3[C@@H]4O)c2n1.[C-]#[N+]CCOP1(=S)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)N(C(=O)c3ccccc3)CCC4)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP([O-])(=S)OC[C@H]2O[C@@H](n3cnc4c(CC(C)=O)nc(Cl)nc43)[C@H](O1)[C@@H]2O[Si](C)(C)C(C)(C)C.[Na+].[Na+].
What is the InChIKey of disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-N-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine;1-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-isocyanoethoxy)-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-chloropurin-6-yl]propan-2-one;bis(N,N-diethylethanamine);triethylazanium?
The InChIKey is ZYSVPVASAIWMCT-WBMVFESWSA-M. The full InChI is InChI=1S/C49H66ClN9O12P2S2Si2.C39H64N10O9P2S3Si2.C27H36N10O10P2S2.3C6H15N.2Na/c1-29(60)23-32-36-43(56-47(50)55-32)59(28-54-36)45-39-38(70-76(9,10)48(2,3)4)34(67-45)25-64-72(62,74)68-37-33(26-65-73(75,69-39)63-22-20-51-8)66-46(40(37)71-77(11,12)49(5,6)7)58-24-31-19-16-21-57(41-35(31)42(58)53-27-52-41)44(61)30-17-14-13-15-18-30;1-38(2,3)64(7,8)57-29-25-18-51-59(50,61)55-28-24(19-52-60(62,63)56-30(29)35(54-25)49-21-45-27-32(41)46-37(42-16-15-40)47-34(27)49)53-36(31(28)58-65(9,10)39(4,5)6)48-17-22-13-11-12-14-23-26(22)33(48)44-20-43-23;28-5-6-30-27-34-22(29)17-24(35-27)37(11-33-17)26-21-18(38)14(44-26)8-42-48(40,50)46-20-15(9-43-49(41,51)47-21)45-25(19(20)39)36-7-12-3-1-2-4-13-16(12)23(36)32-10-31-13;3*1-4-7(5-2)6-3;;/h13-15,17-18,24,27-28,33-34,37-40,45-46H,16,19-23,25-26H2,1-7,9-12H3,(H,62,74);17,20-21,24-25,28-31,35-36H,11-16,18-19,40H2,1-10H3,(H,50,61)(H,62,63)(H3,41,42,46,47);7,10-11,14-15,18-21,25-26,38-39H,1-6,8-9,28H2,(H,40,50)(H,41,51)(H3,29,30,34,35);3*4-6H2,1-3H3;;/q;;;;;;2*+1/p-1/t33-,34-,37-,38-,39-,40-,45-,46-,72?,73?;24-,25-,28-,29-,30-,31-,35-,36-,59?;14-,15-,18-,19-,20-,21-,25-,26-,48?,49?;;;;;/m111...../s1.
What are the key properties of disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-N-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine;1-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-isocyanoethoxy)-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-chloropurin-6-yl]propan-2-one;bis(N,N-diethylethanamine);triethylazanium?
disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-N-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine;1-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-isocyanoethoxy)-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-chloropurin-6-yl]propan-2-one;bis(N,N-diethylethanamine);triethylazanium has a molecular weight of 3357.43 g/mol, XLogP of 12.60, 35 rotatable bonds, 12 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-3-hydroxy-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;2-N-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine;1-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-isocyanoethoxy)-12-oxido-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-chloropurin-6-yl]propan-2-one;bis(N,N-diethylethanamine);triethylazanium is sourced from PubChem (CID 163608331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).