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 — IUPAC name, SMILES, InChIKey & properties

Name: 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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 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

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 (PubChem CID 163608332) has the molecular formula C39H64N10O9P2S3Si2 and a molecular weight of 1031.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	163608332
Molecular Formula	C39H64N10O9P2S3Si2
Molecular Weight	1031.32 g/mol
Exact Mass	1030.30
IUPAC Name	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
SMILES	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
InChI	InChI=1S/C39H64N10O9P2S3Si2/c1-38(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/h17,20-21,24-25,28-31,35-36H,11-16,18-19,40H2,1-10H3,(H,50,61)(H,62,63)(H3,41,42,46,47)/t24-,25-,28-,29-,30-,31-,35-,36-,59?/m1/s1
InChIKey	NDUAXWQVETXJLX-XMTFPKABSA-N
XLogP	6.87
TPSA	232.45 Å²
H-Bond Donors	5
H-Bond Acceptors	20
Rotatable Bonds	9
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.32
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 163608332) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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.

What is the InChIKey of 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?

The InChIKey is NDUAXWQVETXJLX-XMTFPKABSA-N. The full InChI is InChI=1S/C39H64N10O9P2S3Si2/c1-38(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/h17,20-21,24-25,28-31,35-36H,11-16,18-19,40H2,1-10H3,(H,50,61)(H,62,63)(H3,41,42,46,47)/t24-,25-,28-,29-,30-,31-,35-,36-,59?/m1/s1.

What are the key properties of 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?

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163608332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).