disodium;2-amino-9-[(1R,6R,8R,9R,10R,15S,17R,18R)-18-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-3-sulfanyl-12-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-3,9-dihydroxy-12-oxido-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]-1H-purin-6-one;bis(triethylazanium)

C68H106N20Na2O20P4S4Si+2 — CID 163961789

About disodium;2-amino-9-[(1R,6R,8R,9R,10R,15S,17R,18R)-18-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-3-sulfanyl-12-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-3,9-dihydroxy-12-oxido-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]-1H-purin-6-one;bis(triethylazanium)

disodium;2-amino-9-[(1R,6R,8R,9R,10R,15S,17R,18R)-18-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-3-sulfanyl-12-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-3,9-dihydroxy-12-oxido-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]-1H-purin-6-one;bis(triethylazanium) (PubChem CID 163961789) has the molecular formula C68H106N20Na2O20P4S4Si+2 and a molecular weight of 1849.95 g/mol. Its IUPAC name is disodium;2-amino-9-[(1R,6R,8R,9R,10R,15S,17R,18R)-18-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-3-sulfanyl-12-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-3,9-dihydroxy-12-oxido-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]-1H-purin-6-one;bis(triethylazanium).

Molecular Properties

• Compound Name: disodium;2-amino-9-[(1R,6R,8R,9R,10R,15S,17R,18R)-18-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-3-sulfanyl-12-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-3,9-dihydroxy-12-oxido-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]-1H-purin-6-one;bis(triethylazanium)
• PubChem CID: 163961789
• Molecular Formula: C68H106N20Na2O20P4S4Si+2
• Molecular Weight: 1849.95 g/mol
• Exact Mass: 1848.53
• IUPAC Name: disodium;2-amino-9-[(1R,6R,8R,9R,10R,15S,17R,18R)-18-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-3-sulfanyl-12-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-3,9-dihydroxy-12-oxido-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]-1H-purin-6-one;bis(triethylazanium)
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP([O-])(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](OP(=O)(S)OC[C@H]2O[C@H]1n1cc2c4c(ncnc41)CCCC2)[C@@H]3N.CC[NH+](CC)CC.CC[NH+](CC)CC.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP([O-])(=S)O[C@H]4[C@@H](O)[C@H](n5cc6c7c(ncnc75)CCCC6)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3N)c(=O)[nH]1.[Na+].[Na+]
• InChI: InChI=1S/C31H45N9O10P2S2Si.C25H31N9O10P2S2.2C6H15N.2Na/c1-31(2,3)55(4,5)50-24-22-18(47-29(24)39-10-15-8-6-7-9-16-19(15)25(39)35-13-34-16)12-45-52(43,54)49-23-20(32)17(11-44-51(42,53)48-22)46-28(23)40-14-36-21-26(40)37-30(33)38-27(21)41;26-15-12-6-39-45(37,47)43-18-13(42-23(17(18)35)33-5-10-3-1-2-4-11-14(10)20(33)29-8-28-11)7-40-46(38,48)44-19(15)24(41-12)34-9-30-16-21(34)31-25(27)32-22(16)36;2*1-4-7(5-2)6-3;;/h10,13-14,17-18,20,22-24,28-29H,6-9,11-12,32H2,1-5H3,(H,42,53)(H,43,54)(H3,33,37,38,41);5,8-9,12-13,15,17-19,23-24,35H,1-4,6-7,26H2,(H,37,47)(H,38,48)(H3,27,31,32,36);2*4-6H2,1-3H3;;/q;;;;2*+1/t17-,18-,20-,22-,23-,24-,28-,29-,51?,52?;12-,13-,15-,17-,18-,19-,23-,24-,45?,46?;;;;/m11..../s1
• InChIKey: BGLSILXMTZDBEH-MQXGGCGISA-N
• XLogP: -4.02
• TPSA: 525.16 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 38
• Rotatable Bonds: 12
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1849.95
LogP ≤ 5	-4.02
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-amino-9-[(1R,6R,8R,9R,10R,15S,17R,18R)-18-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-3-sulfanyl-12-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-3,9-dihydroxy-12-oxido-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]-1H-purin-6-one;bis(triethylazanium)?

The IUPAC name of disodium;2-amino-9-[(1R,6R,8R,9R,10R,15S,17R,18R)-18-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-3-sulfanyl-12-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-3,9-dihydroxy-12-oxido-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]-1H-purin-6-one;bis(triethylazanium) (CID 163961789) is disodium;2-amino-9-[(1R,6R,8R,9R,10R,15S,17R,18R)-18-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-3-sulfanyl-12-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-3,9-dihydroxy-12-oxido-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]-1H-purin-6-one;bis(triethylazanium).

What is the SMILES notation for disodium;2-amino-9-[(1R,6R,8R,9R,10R,15S,17R,18R)-18-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-3-sulfanyl-12-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-3,9-dihydroxy-12-oxido-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]-1H-purin-6-one;bis(triethylazanium)?

The canonical SMILES for disodium;2-amino-9-[(1R,6R,8R,9R,10R,15S,17R,18R)-18-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-3-sulfanyl-12-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-3,9-dihydroxy-12-oxido-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]-1H-purin-6-one;bis(triethylazanium) is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP([O-])(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](OP(=O)(S)OC[C@H]2O[C@H]1n1cc2c4c(ncnc41)CCCC2)[C@@H]3N.CC[NH+](CC)CC.CC[NH+](CC)CC.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP([O-])(=S)O[C@H]4[C@@H](O)[C@H](n5cc6c7c(ncnc75)CCCC6)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3N)c(=O)[nH]1.[Na+].[Na+].

What is the InChIKey of disodium;2-amino-9-[(1R,6R,8R,9R,10R,15S,17R,18R)-18-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-3-sulfanyl-12-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-3,9-dihydroxy-12-oxido-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]-1H-purin-6-one;bis(triethylazanium)?

The InChIKey is BGLSILXMTZDBEH-MQXGGCGISA-N. The full InChI is InChI=1S/C31H45N9O10P2S2Si.C25H31N9O10P2S2.2C6H15N.2Na/c1-31(2,3)55(4,5)50-24-22-18(47-29(24)39-10-15-8-6-7-9-16-19(15)25(39)35-13-34-16)12-45-52(43,54)49-23-20(32)17(11-44-51(42,53)48-22)46-28(23)40-14-36-21-26(40)37-30(33)38-27(21)41;26-15-12-6-39-45(37,47)43-18-13(42-23(17(18)35)33-5-10-3-1-2-4-11-14(10)20(33)29-8-28-11)7-40-46(38,48)44-19(15)24(41-12)34-9-30-16-21(34)31-25(27)32-22(16)36;2*1-4-7(5-2)6-3;;/h10,13-14,17-18,20,22-24,28-29H,6-9,11-12,32H2,1-5H3,(H,42,53)(H,43,54)(H3,33,37,38,41);5,8-9,12-13,15,17-19,23-24,35H,1-4,6-7,26H2,(H,37,47)(H,38,48)(H3,27,31,32,36);2*4-6H2,1-3H3;;/q;;;;2*+1/t17-,18-,20-,22-,23-,24-,28-,29-,51?,52?;12-,13-,15-,17-,18-,19-,23-,24-,45?,46?;;;;/m11..../s1.

What are the key properties of disodium;2-amino-9-[(1R,6R,8R,9R,10R,15S,17R,18R)-18-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-3-sulfanyl-12-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-3,9-dihydroxy-12-oxido-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]-1H-purin-6-one;bis(triethylazanium)?

disodium;2-amino-9-[(1R,6R,8R,9R,10R,15S,17R,18R)-18-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-3-sulfanyl-12-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-3,9-dihydroxy-12-oxido-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]-1H-purin-6-one;bis(triethylazanium) has a molecular weight of 1849.95 g/mol, XLogP of -4.02, 12 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-amino-9-[(1R,6R,8R,9R,10R,15S,17R,18R)-18-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-3-sulfanyl-12-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]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-3,9-dihydroxy-12-oxido-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]-1H-purin-6-one;bis(triethylazanium) is sourced from PubChem (CID 163961789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).