2-trimethylsilylethyl N-[1-[[[6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[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]purin-2-yl]amino]methyl]cyclopropyl]carbamate

C34H49N11O12P2S2Si — CID 162693782

About 2-trimethylsilylethyl N-[1-[[[6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[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]purin-2-yl]amino]methyl]cyclopropyl]carbamate

2-trimethylsilylethyl N-[1-[[[6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[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]purin-2-yl]amino]methyl]cyclopropyl]carbamate (PubChem CID 162693782) has the molecular formula C34H49N11O12P2S2Si and a molecular weight of 958.00 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[1-[[[6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[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]purin-2-yl]amino]methyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl N-[1-[[[6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[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]purin-2-yl]amino]methyl]cyclopropyl]carbamate
• PubChem CID: 162693782
• Molecular Formula: C34H49N11O12P2S2Si
• Molecular Weight: 958.00 g/mol
• Exact Mass: 957.22
• IUPAC Name: 2-trimethylsilylethyl N-[1-[[[6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[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]purin-2-yl]amino]methyl]cyclopropyl]carbamate
• SMILES: C[Si](C)(C)CCOC(=O)NC1(CNc2nc(N)c3ncn([C@@H]4O[C@@H]5COP(O)(=S)O[C@H]6[C@@H](O)[C@H](n7cc8c9c(ncnc97)NCCC8)O[C@@H]6COP(O)(=S)O[C@@H]4[C@@H]5O)c3n2)CC1
• InChI: InChI=1S/C34H49N11O12P2S2Si/c1-62(2,3)10-9-51-33(48)43-34(6-7-34)14-37-32-41-26(35)21-29(42-32)45(16-40-21)31-25-22(46)18(54-31)12-52-58(49,60)56-24-19(13-53-59(50,61)57-25)55-30(23(24)47)44-11-17-5-4-8-36-27-20(17)28(44)39-15-38-27/h11,15-16,18-19,22-25,30-31,46-47H,4-10,12-14H2,1-3H3,(H,43,48)(H,49,60)(H,50,61)(H,36,38,39)(H3,35,37,41,42)/t18-,19-,22-,23-,24-,25-,30-,31-,58?,59?/m1/s1
• InChIKey: VSSJDQIDTUKAAR-XWEKVSCDSA-N
• XLogP: 1.99
• TPSA: 299.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.00
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[1-[[[6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[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]purin-2-yl]amino]methyl]cyclopropyl]carbamate?

The IUPAC name of 2-trimethylsilylethyl N-[1-[[[6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[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]purin-2-yl]amino]methyl]cyclopropyl]carbamate (CID 162693782) is 2-trimethylsilylethyl N-[1-[[[6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[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]purin-2-yl]amino]methyl]cyclopropyl]carbamate.

What is the SMILES notation for 2-trimethylsilylethyl N-[1-[[[6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[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]purin-2-yl]amino]methyl]cyclopropyl]carbamate?

The canonical SMILES for 2-trimethylsilylethyl N-[1-[[[6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[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]purin-2-yl]amino]methyl]cyclopropyl]carbamate is C[Si](C)(C)CCOC(=O)NC1(CNc2nc(N)c3ncn([C@@H]4O[C@@H]5COP(O)(=S)O[C@H]6[C@@H](O)[C@H](n7cc8c9c(ncnc97)NCCC8)O[C@@H]6COP(O)(=S)O[C@@H]4[C@@H]5O)c3n2)CC1.

What is the InChIKey of 2-trimethylsilylethyl N-[1-[[[6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[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]purin-2-yl]amino]methyl]cyclopropyl]carbamate?

The InChIKey is VSSJDQIDTUKAAR-XWEKVSCDSA-N. The full InChI is InChI=1S/C34H49N11O12P2S2Si/c1-62(2,3)10-9-51-33(48)43-34(6-7-34)14-37-32-41-26(35)21-29(42-32)45(16-40-21)31-25-22(46)18(54-31)12-52-58(49,60)56-24-19(13-53-59(50,61)57-25)55-30(23(24)47)44-11-17-5-4-8-36-27-20(17)28(44)39-15-38-27/h11,15-16,18-19,22-25,30-31,46-47H,4-10,12-14H2,1-3H3,(H,43,48)(H,49,60)(H,50,61)(H,36,38,39)(H3,35,37,41,42)/t18-,19-,22-,23-,24-,25-,30-,31-,58?,59?/m1/s1.

What are the key properties of 2-trimethylsilylethyl N-[1-[[[6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[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]purin-2-yl]amino]methyl]cyclopropyl]carbamate?

2-trimethylsilylethyl N-[1-[[[6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[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]purin-2-yl]amino]methyl]cyclopropyl]carbamate has a molecular weight of 958.00 g/mol, XLogP of 1.99, 9 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl N-[1-[[[6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[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]purin-2-yl]amino]methyl]cyclopropyl]carbamate is sourced from PubChem (CID 162693782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).