N-[9-[(6R,7R,8R,10R,15S,16R,20R)-8-(6-benzamidopurin-9-yl)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-20-yl]purin-6-yl]benzamide

C38H34FN11O11P2S2 — CID 139436876

IUPACN-[9-[(6R,7R,8R,10R,15S,16R,20R)-8-(6-benzamidopurin-9-yl)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-20-yl]purin-6-yl]benzamide
SMILESN#CCCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(O)(=S)OCC23CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3O1
InChIInChI=1S/C38H34FN11O11P2S2/c39-24-27-23(58-36(24)49-19-45-25-30(41-17-43-32(25)49)47-34(51)21-8-3-1-4-9-21)14-56-63(65,55-13-7-12-40)61-29-28-37(59-38(29,15-54-28)16-57-62(53,64)60-27)50-20-46-26-31(42-18-44-33(26)50)48-35(52)22-10-5-2-6-11-22/h1-6,8-11,17-20,23-24,27-29,36-37H,7,13-16H2,(H,53,64)(H,41,43,47,51)(H,42,44,48,52)/t23-,24-,27-,28-,29+,36-,37-,38?,62?,63?/m1/s1
InChIKeyCNMIIKGQOPNZMH-NNNOCKHRSA-N
MW965.84 g/mol
LogP4.26
Rot. Bonds9

About N-[9-[(6R,7R,8R,10R,15S,16R,20R)-8-(6-benzamidopurin-9-yl)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-20-yl]purin-6-yl]benzamide

N-[9-[(6R,7R,8R,10R,15S,16R,20R)-8-(6-benzamidopurin-9-yl)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-20-yl]purin-6-yl]benzamide (PubChem CID 139436876) has the molecular formula C38H34FN11O11P2S2 and a molecular weight of 965.84 g/mol. Its IUPAC name is N-[9-[(6R,7R,8R,10R,15S,16R,20R)-8-(6-benzamidopurin-9-yl)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-20-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(6R,7R,8R,10R,15S,16R,20R)-8-(6-benzamidopurin-9-yl)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-20-yl]purin-6-yl]benzamide
PubChem CID139436876
Molecular FormulaC38H34FN11O11P2S2
Molecular Weight965.84 g/mol
Exact Mass965.13
IUPAC NameN-[9-[(6R,7R,8R,10R,15S,16R,20R)-8-(6-benzamidopurin-9-yl)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-20-yl]purin-6-yl]benzamide
SMILESN#CCCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(O)(=S)OCC23CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3O1
InChIInChI=1S/C38H34FN11O11P2S2/c39-24-27-23(58-36(24)49-19-45-25-30(41-17-43-32(25)49)47-34(51)21-8-3-1-4-9-21)14-56-63(65,55-13-7-12-40)61-29-28-37(59-38(29,15-54-28)16-57-62(53,64)60-27)50-20-46-26-31(42-18-44-33(26)50)48-35(52)22-10-5-2-6-11-22/h1-6,8-11,17-20,23-24,27-29,36-37H,7,13-16H2,(H,53,64)(H,41,43,47,51)(H,42,44,48,52)/t23-,24-,27-,28-,29+,36-,37-,38?,62?,63?/m1/s1
InChIKeyCNMIIKGQOPNZMH-NNNOCKHRSA-N
XLogP4.26
TPSA263.26 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.84
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[9-[(6R,7R,8R,10R,15S,16R,20R)-8-(6-benzamidopurin-9-yl)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-20-yl]purin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(6R,7R,8R,10R,15S,16R,20R)-8-(6-benzamidopurin-9-yl)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-20-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(6R,7R,8R,10R,15S,16R,20R)-8-(6-benzamidopurin-9-yl)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-20-yl]purin-6-yl]benzamide (CID 139436876) is N-[9-[(6R,7R,8R,10R,15S,16R,20R)-8-(6-benzamidopurin-9-yl)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-20-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(6R,7R,8R,10R,15S,16R,20R)-8-(6-benzamidopurin-9-yl)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-20-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(6R,7R,8R,10R,15S,16R,20R)-8-(6-benzamidopurin-9-yl)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-20-yl]purin-6-yl]benzamide is N#CCCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(O)(=S)OCC23CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3O1.
What is the InChIKey of N-[9-[(6R,7R,8R,10R,15S,16R,20R)-8-(6-benzamidopurin-9-yl)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-20-yl]purin-6-yl]benzamide?
The InChIKey is CNMIIKGQOPNZMH-NNNOCKHRSA-N. The full InChI is InChI=1S/C38H34FN11O11P2S2/c39-24-27-23(58-36(24)49-19-45-25-30(41-17-43-32(25)49)47-34(51)21-8-3-1-4-9-21)14-56-63(65,55-13-7-12-40)61-29-28-37(59-38(29,15-54-28)16-57-62(53,64)60-27)50-20-46-26-31(42-18-44-33(26)50)48-35(52)22-10-5-2-6-11-22/h1-6,8-11,17-20,23-24,27-29,36-37H,7,13-16H2,(H,53,64)(H,41,43,47,51)(H,42,44,48,52)/t23-,24-,27-,28-,29+,36-,37-,38?,62?,63?/m1/s1.
What are the key properties of N-[9-[(6R,7R,8R,10R,15S,16R,20R)-8-(6-benzamidopurin-9-yl)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-20-yl]purin-6-yl]benzamide?
N-[9-[(6R,7R,8R,10R,15S,16R,20R)-8-(6-benzamidopurin-9-yl)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-20-yl]purin-6-yl]benzamide has a molecular weight of 965.84 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(6R,7R,8R,10R,15S,16R,20R)-8-(6-benzamidopurin-9-yl)-13-(2-cyanoethoxy)-7-fluoro-4-hydroxy-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-20-yl]purin-6-yl]benzamide is sourced from PubChem (CID 139436876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).