N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[6-methylidene-2-(2-methylpropanoylamino)-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide

C32H34F2N10O10P2S2 — CID 158691085

About N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[6-methylidene-2-(2-methylpropanoylamino)-1H-purin-9-yl]-3,12-bis(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-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[6-methylidene-2-(2-methylpropanoylamino)-1H-purin-9-yl]-3,12-bis(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 158691085) has the molecular formula C32H34F2N10O10P2S2 and a molecular weight of 882.76 g/mol. Its IUPAC name is N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[6-methylidene-2-(2-methylpropanoylamino)-1H-purin-9-yl]-3,12-bis(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-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[6-methylidene-2-(2-methylpropanoylamino)-1H-purin-9-yl]-3,12-bis(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: 158691085
• Molecular Formula: C32H34F2N10O10P2S2
• Molecular Weight: 882.76 g/mol
• Exact Mass: 882.13
• IUPAC Name: N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[6-methylidene-2-(2-methylpropanoylamino)-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
• SMILES: C=C1NC(NC(=O)C(C)C)=Nc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3COP(O)(=S)O[C@H]2[C@H]1F
• InChI: InChI=1S/C32H34F2N10O10P2S2/c1-14(2)28(45)42-32-39-15(3)21-27(41-32)44(12-37-21)31-20(34)24-18(52-31)10-50-55(47,57)53-23-17(9-49-56(48,58)54-24)51-30(19(23)33)43-13-38-22-25(35-11-36-26(22)43)40-29(46)16-7-5-4-6-8-16/h4-8,11-14,17-20,23-24,30-31H,3,9-10H2,1-2H3,(H,47,57)(H,48,58)(H,35,36,40,46)(H2,39,41,42,45)/t17-,18-,19-,20-,23-,24-,30-,31-,55?,56?/m1/s1
• InChIKey: PTEYHFDSJFDZDA-ZSPIYLOASA-N
• XLogP: 3.03
• TPSA: 239.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.76
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[6-methylidene-2-(2-methylpropanoylamino)-1H-purin-9-yl]-3,12-bis(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-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[6-methylidene-2-(2-methylpropanoylamino)-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide (CID 158691085) is N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[6-methylidene-2-(2-methylpropanoylamino)-1H-purin-9-yl]-3,12-bis(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-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[6-methylidene-2-(2-methylpropanoylamino)-1H-purin-9-yl]-3,12-bis(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-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[6-methylidene-2-(2-methylpropanoylamino)-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide is C=C1NC(NC(=O)C(C)C)=Nc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3COP(O)(=S)O[C@H]2[C@H]1F.

What is the InChIKey of N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[6-methylidene-2-(2-methylpropanoylamino)-1H-purin-9-yl]-3,12-bis(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 PTEYHFDSJFDZDA-ZSPIYLOASA-N. The full InChI is InChI=1S/C32H34F2N10O10P2S2/c1-14(2)28(45)42-32-39-15(3)21-27(41-32)44(12-37-21)31-20(34)24-18(52-31)10-50-55(47,57)53-23-17(9-49-56(48,58)54-24)51-30(19(23)33)43-13-38-22-25(35-11-36-26(22)43)40-29(46)16-7-5-4-6-8-16/h4-8,11-14,17-20,23-24,30-31H,3,9-10H2,1-2H3,(H,47,57)(H,48,58)(H,35,36,40,46)(H2,39,41,42,45)/t17-,18-,19-,20-,23-,24-,30-,31-,55?,56?/m1/s1.

What are the key properties of N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[6-methylidene-2-(2-methylpropanoylamino)-1H-purin-9-yl]-3,12-bis(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-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[6-methylidene-2-(2-methylpropanoylamino)-1H-purin-9-yl]-3,12-bis(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 882.76 g/mol, XLogP of 3.03, 5 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[6-methylidene-2-(2-methylpropanoylamino)-1H-purin-9-yl]-3,12-bis(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 158691085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).