N-[9-[(1S,6R,8R,10S,15R,17R)-3,12-bis(2-cyanoethoxy)-17-(4-nitrobenzotriazol-1-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide

C34H33N11O12P2S — CID 167011639

About N-[9-[(1S,6R,8R,10S,15R,17R)-3,12-bis(2-cyanoethoxy)-17-(4-nitrobenzotriazol-1-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide

N-[9-[(1S,6R,8R,10S,15R,17R)-3,12-bis(2-cyanoethoxy)-17-(4-nitrobenzotriazol-1-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide (PubChem CID 167011639) has the molecular formula C34H33N11O12P2S and a molecular weight of 881.72 g/mol. Its IUPAC name is N-[9-[(1S,6R,8R,10S,15R,17R)-3,12-bis(2-cyanoethoxy)-17-(4-nitrobenzotriazol-1-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(1S,6R,8R,10S,15R,17R)-3,12-bis(2-cyanoethoxy)-17-(4-nitrobenzotriazol-1-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
• PubChem CID: 167011639
• Molecular Formula: C34H33N11O12P2S
• Molecular Weight: 881.72 g/mol
• Exact Mass: 881.15
• IUPAC Name: N-[9-[(1S,6R,8R,10S,15R,17R)-3,12-bis(2-cyanoethoxy)-17-(4-nitrobenzotriazol-1-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
• SMILES: N#CCCOP1(=O)OC[C@H]2O[C@@H](n3nnc4c([N+](=O)[O-])cccc43)C[C@@H]2OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O1
• InChI: InChI=1S/C34H33N11O12P2S/c35-11-5-13-50-58(49)52-17-26-25(16-29(55-26)44-22-9-4-10-23(45(47)48)30(22)41-42-44)57-59(60,51-14-6-12-36)53-18-27-24(56-58)15-28(54-27)43-20-39-31-32(37-19-38-33(31)43)40-34(46)21-7-2-1-3-8-21/h1-4,7-10,19-20,24-29H,5-6,13-18H2,(H,37,38,40,46)/t24-,25-,26+,27+,28+,29+,58?,59?/m0/s1
• InChIKey: QFELXIRQHPKMFN-PLLPGDMKSA-N
• XLogP: 5.02
• TPSA: 285.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.72
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1S,6R,8R,10S,15R,17R)-3,12-bis(2-cyanoethoxy)-17-(4-nitrobenzotriazol-1-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(1S,6R,8R,10S,15R,17R)-3,12-bis(2-cyanoethoxy)-17-(4-nitrobenzotriazol-1-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide (CID 167011639) is N-[9-[(1S,6R,8R,10S,15R,17R)-3,12-bis(2-cyanoethoxy)-17-(4-nitrobenzotriazol-1-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(1S,6R,8R,10S,15R,17R)-3,12-bis(2-cyanoethoxy)-17-(4-nitrobenzotriazol-1-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(1S,6R,8R,10S,15R,17R)-3,12-bis(2-cyanoethoxy)-17-(4-nitrobenzotriazol-1-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide is N#CCCOP1(=O)OC[C@H]2O[C@@H](n3nnc4c([N+](=O)[O-])cccc43)C[C@@H]2OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O1.

What is the InChIKey of N-[9-[(1S,6R,8R,10S,15R,17R)-3,12-bis(2-cyanoethoxy)-17-(4-nitrobenzotriazol-1-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The InChIKey is QFELXIRQHPKMFN-PLLPGDMKSA-N. The full InChI is InChI=1S/C34H33N11O12P2S/c35-11-5-13-50-58(49)52-17-26-25(16-29(55-26)44-22-9-4-10-23(45(47)48)30(22)41-42-44)57-59(60,51-14-6-12-36)53-18-27-24(56-58)15-28(54-27)43-20-39-31-32(37-19-38-33(31)43)40-34(46)21-7-2-1-3-8-21/h1-4,7-10,19-20,24-29H,5-6,13-18H2,(H,37,38,40,46)/t24-,25-,26+,27+,28+,29+,58?,59?/m0/s1.

What are the key properties of N-[9-[(1S,6R,8R,10S,15R,17R)-3,12-bis(2-cyanoethoxy)-17-(4-nitrobenzotriazol-1-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide?

N-[9-[(1S,6R,8R,10S,15R,17R)-3,12-bis(2-cyanoethoxy)-17-(4-nitrobenzotriazol-1-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide has a molecular weight of 881.72 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1S,6R,8R,10S,15R,17R)-3,12-bis(2-cyanoethoxy)-17-(4-nitrobenzotriazol-1-yl)-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide is sourced from PubChem (CID 167011639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).