[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12,18-trihydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-(phenyldisulfanyl)ethyl]carbamate

About [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12,18-trihydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-(phenyldisulfanyl)ethyl]carbamate

[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12,18-trihydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-(phenyldisulfanyl)ethyl]carbamate (PubChem CID 155613910) has the molecular formula C40H43N11O16P2S2 and a molecular weight of 1059.93 g/mol. Its IUPAC name is [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12,18-trihydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-(phenyldisulfanyl)ethyl]carbamate.

Molecular Properties

Compound Name	[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12,18-trihydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-(phenyldisulfanyl)ethyl]carbamate
PubChem CID	155613910
Molecular Formula	C40H43N11O16P2S2
Molecular Weight	1059.93 g/mol
Exact Mass	1059.18
IUPAC Name	[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12,18-trihydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-(phenyldisulfanyl)ethyl]carbamate
SMILES	CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2OC(=O)NCCSSc2ccccc2)c(=O)[nH]1
InChI	InChI=1S/C40H43N11O16P2S2/c1-20(2)34(53)48-39-47-33-26(36(55)49-39)45-19-51(33)38-30(65-40(56)41-13-14-70-71-22-11-7-4-8-12-22)29-24(64-38)16-62-68(57,58)66-28-23(15-61-69(59,60)67-29)63-37(27(28)52)50-18-44-25-31(42-17-43-32(25)50)46-35(54)21-9-5-3-6-10-21/h3-12,17-20,23-24,27-30,37-38,52H,13-16H2,1-2H3,(H,41,56)(H,57,58)(H,59,60)(H,42,43,46,54)(H2,47,48,49,53,55)/t23-,24-,27-,28-,29-,30-,37-,38-/m1/s1
InChIKey	YLLFLTARUYQCQV-LGXDYHGQSA-N
XLogP	3.52
TPSA	353.91 Å²
H-Bond Donors	7
H-Bond Acceptors	23
Rotatable Bonds	12
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.93
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12,18-trihydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-(phenyldisulfanyl)ethyl]carbamate?

The IUPAC name of [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12,18-trihydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-(phenyldisulfanyl)ethyl]carbamate (CID 155613910) is [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12,18-trihydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-(phenyldisulfanyl)ethyl]carbamate.

What is the SMILES notation for [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12,18-trihydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-(phenyldisulfanyl)ethyl]carbamate?

The canonical SMILES for [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12,18-trihydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-(phenyldisulfanyl)ethyl]carbamate is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2OC(=O)NCCSSc2ccccc2)c(=O)[nH]1.

What is the InChIKey of [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12,18-trihydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-(phenyldisulfanyl)ethyl]carbamate?

The InChIKey is YLLFLTARUYQCQV-LGXDYHGQSA-N. The full InChI is InChI=1S/C40H43N11O16P2S2/c1-20(2)34(53)48-39-47-33-26(36(55)49-39)45-19-51(33)38-30(65-40(56)41-13-14-70-71-22-11-7-4-8-12-22)29-24(64-38)16-62-68(57,58)66-28-23(15-61-69(59,60)67-29)63-37(27(28)52)50-18-44-25-31(42-17-43-32(25)50)46-35(54)21-9-5-3-6-10-21/h3-12,17-20,23-24,27-30,37-38,52H,13-16H2,1-2H3,(H,41,56)(H,57,58)(H,59,60)(H,42,43,46,54)(H2,47,48,49,53,55)/t23-,24-,27-,28-,29-,30-,37-,38-/m1/s1.

What are the key properties of [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12,18-trihydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-(phenyldisulfanyl)ethyl]carbamate?

Where does this data come from?

All data for [(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-3,12,18-trihydroxy-8-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-[2-(phenyldisulfanyl)ethyl]carbamate is sourced from PubChem (CID 155613910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).