N-[9-[9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-17-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide

C32H37FN10O11P2S2 — CID 153293683

About N-[9-[9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-17-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide

N-[9-[9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-17-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide (PubChem CID 153293683) has the molecular formula C32H37FN10O11P2S2 and a molecular weight of 882.79 g/mol. Its IUPAC name is N-[9-[9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-17-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-17-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
• PubChem CID: 153293683
• Molecular Formula: C32H37FN10O11P2S2
• Molecular Weight: 882.79 g/mol
• Exact Mass: 882.15
• IUPAC Name: N-[9-[9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-17-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
• SMILES: CC(C)CNc1nc2c(ncn2C2OC3COP(O)(=S)OC4C(COP(O)(=S)OC2C3CO)OC(n2cnc3c(NC(=O)c5ccccc5)ncnc32)C4F)c(=O)[nH]1
• InChI: InChI=1S/C32H37FN10O11P2S2/c1-15(2)8-34-32-40-27-22(29(46)41-32)38-14-43(27)31-23-17(9-44)18(51-31)10-49-56(48,58)54-24-19(11-50-55(47,57)53-23)52-30(20(24)33)42-13-37-21-25(35-12-36-26(21)42)39-28(45)16-6-4-3-5-7-16/h3-7,12-15,17-20,23-24,30-31,44H,8-11H2,1-2H3,(H,47,57)(H,48,58)(H2,34,40,41,46)(H,35,36,39,45)
• InChIKey: VIOBJLWIVMQYTD-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 264.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.79
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-17-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-17-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide (CID 153293683) is N-[9-[9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-17-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-17-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-17-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide is CC(C)CNc1nc2c(ncn2C2OC3COP(O)(=S)OC4C(COP(O)(=S)OC2C3CO)OC(n2cnc3c(NC(=O)c5ccccc5)ncnc32)C4F)c(=O)[nH]1.

What is the InChIKey of N-[9-[9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-17-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The InChIKey is VIOBJLWIVMQYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN10O11P2S2/c1-15(2)8-34-32-40-27-22(29(46)41-32)38-14-43(27)31-23-17(9-44)18(51-31)10-49-56(48,58)54-24-19(11-50-55(47,57)53-23)52-30(20(24)33)42-13-37-21-25(35-12-36-26(21)42)39-28(45)16-6-4-3-5-7-16/h3-7,12-15,17-20,23-24,30-31,44H,8-11H2,1-2H3,(H,47,57)(H,48,58)(H2,34,40,41,46)(H,35,36,39,45).

What are the key properties of N-[9-[9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-17-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

N-[9-[9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-17-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide has a molecular weight of 882.79 g/mol, XLogP of 2.27, 8 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-17-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide is sourced from PubChem (CID 153293683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).