N-[9-[(1R,6S,7R,10R,15S,16R,20R,22R)-4-hydroxy-13-oxo-22-(6-phenacylpurin-9-yl)-13-sulfanyl-4-sulfanylidene-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]purin-6-yl]benzamide

C37H33N9O12P2S2 — CID 158019779

About N-[9-[(1R,6S,7R,10R,15S,16R,20R,22R)-4-hydroxy-13-oxo-22-(6-phenacylpurin-9-yl)-13-sulfanyl-4-sulfanylidene-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]purin-6-yl]benzamide

N-[9-[(1R,6S,7R,10R,15S,16R,20R,22R)-4-hydroxy-13-oxo-22-(6-phenacylpurin-9-yl)-13-sulfanyl-4-sulfanylidene-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]purin-6-yl]benzamide (PubChem CID 158019779) has the molecular formula C37H33N9O12P2S2 and a molecular weight of 921.80 g/mol. Its IUPAC name is N-[9-[(1R,6S,7R,10R,15S,16R,20R,22R)-4-hydroxy-13-oxo-22-(6-phenacylpurin-9-yl)-13-sulfanyl-4-sulfanylidene-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(1R,6S,7R,10R,15S,16R,20R,22R)-4-hydroxy-13-oxo-22-(6-phenacylpurin-9-yl)-13-sulfanyl-4-sulfanylidene-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]purin-6-yl]benzamide
• PubChem CID: 158019779
• Molecular Formula: C37H33N9O12P2S2
• Molecular Weight: 921.80 g/mol
• Exact Mass: 921.12
• IUPAC Name: N-[9-[(1R,6S,7R,10R,15S,16R,20R,22R)-4-hydroxy-13-oxo-22-(6-phenacylpurin-9-yl)-13-sulfanyl-4-sulfanylidene-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]purin-6-yl]benzamide
• SMILES: O=C(Cc1ncnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@@]12CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O1)[C@@H]2OP(=O)(S)OC3)c1ccccc1
• InChI: InChI=1S/C37H33N9O12P2S2/c47-23(20-7-3-1-4-8-20)11-22-24-31(40-16-38-22)45(18-42-24)34-26-28-36(55-34,12-51-26)14-53-60(50,62)58-29-27-35(56-37(29,13-52-27)15-54-59(49,61)57-28)46-19-43-25-30(39-17-41-32(25)46)44-33(48)21-9-5-2-6-10-21/h1-10,16-19,26-29,34-35H,11-15H2,(H,49,61)(H,50,62)(H,39,41,44,48)/t26-,27-,28+,29+,34-,35-,36-,37-,59?,60?/m1/s1
• InChIKey: FFXNSVBODIJFSF-UURHYRSTSA-N
• XLogP: 3.75
• TPSA: 244.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.80
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,6S,7R,10R,15S,16R,20R,22R)-4-hydroxy-13-oxo-22-(6-phenacylpurin-9-yl)-13-sulfanyl-4-sulfanylidene-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(1R,6S,7R,10R,15S,16R,20R,22R)-4-hydroxy-13-oxo-22-(6-phenacylpurin-9-yl)-13-sulfanyl-4-sulfanylidene-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]purin-6-yl]benzamide (CID 158019779) is N-[9-[(1R,6S,7R,10R,15S,16R,20R,22R)-4-hydroxy-13-oxo-22-(6-phenacylpurin-9-yl)-13-sulfanyl-4-sulfanylidene-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(1R,6S,7R,10R,15S,16R,20R,22R)-4-hydroxy-13-oxo-22-(6-phenacylpurin-9-yl)-13-sulfanyl-4-sulfanylidene-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(1R,6S,7R,10R,15S,16R,20R,22R)-4-hydroxy-13-oxo-22-(6-phenacylpurin-9-yl)-13-sulfanyl-4-sulfanylidene-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]purin-6-yl]benzamide is O=C(Cc1ncnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@@]12CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O1)[C@@H]2OP(=O)(S)OC3)c1ccccc1.

What is the InChIKey of N-[9-[(1R,6S,7R,10R,15S,16R,20R,22R)-4-hydroxy-13-oxo-22-(6-phenacylpurin-9-yl)-13-sulfanyl-4-sulfanylidene-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]purin-6-yl]benzamide?

The InChIKey is FFXNSVBODIJFSF-UURHYRSTSA-N. The full InChI is InChI=1S/C37H33N9O12P2S2/c47-23(20-7-3-1-4-8-20)11-22-24-31(40-16-38-22)45(18-42-24)34-26-28-36(55-34,12-51-26)14-53-60(50,62)58-29-27-35(56-37(29,13-52-27)15-54-59(49,61)57-28)46-19-43-25-30(39-17-41-32(25)46)44-33(48)21-9-5-2-6-10-21/h1-10,16-19,26-29,34-35H,11-15H2,(H,49,61)(H,50,62)(H,39,41,44,48)/t26-,27-,28+,29+,34-,35-,36-,37-,59?,60?/m1/s1.

What are the key properties of N-[9-[(1R,6S,7R,10R,15S,16R,20R,22R)-4-hydroxy-13-oxo-22-(6-phenacylpurin-9-yl)-13-sulfanyl-4-sulfanylidene-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]purin-6-yl]benzamide?

N-[9-[(1R,6S,7R,10R,15S,16R,20R,22R)-4-hydroxy-13-oxo-22-(6-phenacylpurin-9-yl)-13-sulfanyl-4-sulfanylidene-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]purin-6-yl]benzamide has a molecular weight of 921.80 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1R,6S,7R,10R,15S,16R,20R,22R)-4-hydroxy-13-oxo-22-(6-phenacylpurin-9-yl)-13-sulfanyl-4-sulfanylidene-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]purin-6-yl]benzamide is sourced from PubChem (CID 158019779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).