N-[9-[(1R,6R,8S,9R,10S,11S,16R,18R,19R)-3-(2-cyanoethoxy)-13-(2-isocyanoethoxy)-19-methoxy-10-methyl-18-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,13-bis(sulfanylidene)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-9-yl]purin-6-yl]benzamide

C41H46N12O11P2S2 — CID 159946902

About N-[9-[(1R,6R,8S,9R,10S,11S,16R,18R,19R)-3-(2-cyanoethoxy)-13-(2-isocyanoethoxy)-19-methoxy-10-methyl-18-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,13-bis(sulfanylidene)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-9-yl]purin-6-yl]benzamide

N-[9-[(1R,6R,8S,9R,10S,11S,16R,18R,19R)-3-(2-cyanoethoxy)-13-(2-isocyanoethoxy)-19-methoxy-10-methyl-18-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,13-bis(sulfanylidene)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-9-yl]purin-6-yl]benzamide (PubChem CID 159946902) has the molecular formula C41H46N12O11P2S2 and a molecular weight of 1008.97 g/mol. Its IUPAC name is N-[9-[(1R,6R,8S,9R,10S,11S,16R,18R,19R)-3-(2-cyanoethoxy)-13-(2-isocyanoethoxy)-19-methoxy-10-methyl-18-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,13-bis(sulfanylidene)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-9-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(1R,6R,8S,9R,10S,11S,16R,18R,19R)-3-(2-cyanoethoxy)-13-(2-isocyanoethoxy)-19-methoxy-10-methyl-18-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,13-bis(sulfanylidene)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-9-yl]purin-6-yl]benzamide
• PubChem CID: 159946902
• Molecular Formula: C41H46N12O11P2S2
• Molecular Weight: 1008.97 g/mol
• Exact Mass: 1008.23
• IUPAC Name: N-[9-[(1R,6R,8S,9R,10S,11S,16R,18R,19R)-3-(2-cyanoethoxy)-13-(2-isocyanoethoxy)-19-methoxy-10-methyl-18-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,13-bis(sulfanylidene)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-9-yl]purin-6-yl]benzamide
• SMILES: [C-]#[N+]CCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OP(=S)(OCCC#N)OC[C@@]34C[C@@H]3[C@@H](n3cnc5c(NC(=O)c6ccccc6)ncnc53)[C@H](C)[C@@H]4O1)[C@@H]2OC
• InChI: InChI=1S/C41H46N12O11P2S2/c1-22(2)36(54)50-40-49-35-28(38(56)51-40)47-21-53(35)39-31-30(57-5)26(62-39)17-60-65(67,59-15-13-43-4)64-32-23(3)29(25-16-41(25,32)18-61-66(68,63-31)58-14-9-12-42)52-20-46-27-33(44-19-45-34(27)52)48-37(55)24-10-7-6-8-11-24/h6-8,10-11,19-23,25-26,29-32,39H,9,13-18H2,1-3,5H3,(H,44,45,48,55)(H2,49,50,51,54,56)/t23-,25+,26+,29-,30+,31+,32-,39+,41-,65?,66?/m0/s1
• InChIKey: FSAVDXZYMLJLNP-AIOPDHECSA-N
• XLogP: 5.05
• TPSA: 267.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.97
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,6R,8S,9R,10S,11S,16R,18R,19R)-3-(2-cyanoethoxy)-13-(2-isocyanoethoxy)-19-methoxy-10-methyl-18-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,13-bis(sulfanylidene)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-9-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(1R,6R,8S,9R,10S,11S,16R,18R,19R)-3-(2-cyanoethoxy)-13-(2-isocyanoethoxy)-19-methoxy-10-methyl-18-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,13-bis(sulfanylidene)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-9-yl]purin-6-yl]benzamide (CID 159946902) is N-[9-[(1R,6R,8S,9R,10S,11S,16R,18R,19R)-3-(2-cyanoethoxy)-13-(2-isocyanoethoxy)-19-methoxy-10-methyl-18-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,13-bis(sulfanylidene)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-9-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(1R,6R,8S,9R,10S,11S,16R,18R,19R)-3-(2-cyanoethoxy)-13-(2-isocyanoethoxy)-19-methoxy-10-methyl-18-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,13-bis(sulfanylidene)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-9-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(1R,6R,8S,9R,10S,11S,16R,18R,19R)-3-(2-cyanoethoxy)-13-(2-isocyanoethoxy)-19-methoxy-10-methyl-18-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,13-bis(sulfanylidene)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-9-yl]purin-6-yl]benzamide is [C-]#[N+]CCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OP(=S)(OCCC#N)OC[C@@]34C[C@@H]3[C@@H](n3cnc5c(NC(=O)c6ccccc6)ncnc53)[C@H](C)[C@@H]4O1)[C@@H]2OC.

What is the InChIKey of N-[9-[(1R,6R,8S,9R,10S,11S,16R,18R,19R)-3-(2-cyanoethoxy)-13-(2-isocyanoethoxy)-19-methoxy-10-methyl-18-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,13-bis(sulfanylidene)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-9-yl]purin-6-yl]benzamide?

The InChIKey is FSAVDXZYMLJLNP-AIOPDHECSA-N. The full InChI is InChI=1S/C41H46N12O11P2S2/c1-22(2)36(54)50-40-49-35-28(38(56)51-40)47-21-53(35)39-31-30(57-5)26(62-39)17-60-65(67,59-15-13-43-4)64-32-23(3)29(25-16-41(25,32)18-61-66(68,63-31)58-14-9-12-42)52-20-46-27-33(44-19-45-34(27)52)48-37(55)24-10-7-6-8-11-24/h6-8,10-11,19-23,25-26,29-32,39H,9,13-18H2,1-3,5H3,(H,44,45,48,55)(H2,49,50,51,54,56)/t23-,25+,26+,29-,30+,31+,32-,39+,41-,65?,66?/m0/s1.

What are the key properties of N-[9-[(1R,6R,8S,9R,10S,11S,16R,18R,19R)-3-(2-cyanoethoxy)-13-(2-isocyanoethoxy)-19-methoxy-10-methyl-18-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,13-bis(sulfanylidene)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-9-yl]purin-6-yl]benzamide?

N-[9-[(1R,6R,8S,9R,10S,11S,16R,18R,19R)-3-(2-cyanoethoxy)-13-(2-isocyanoethoxy)-19-methoxy-10-methyl-18-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,13-bis(sulfanylidene)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-9-yl]purin-6-yl]benzamide has a molecular weight of 1008.97 g/mol, XLogP of 5.05, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1R,6R,8S,9R,10S,11S,16R,18R,19R)-3-(2-cyanoethoxy)-13-(2-isocyanoethoxy)-19-methoxy-10-methyl-18-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,13-bis(sulfanylidene)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-9-yl]purin-6-yl]benzamide is sourced from PubChem (CID 159946902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).