N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-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

C31H32F2N10O11P2S2 — CID 137103358

About N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-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-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-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 137103358) has the molecular formula C31H32F2N10O11P2S2 and a molecular weight of 884.73 g/mol. Its IUPAC name is N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-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-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-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: 137103358
• Molecular Formula: C31H32F2N10O11P2S2
• Molecular Weight: 884.73 g/mol
• Exact Mass: 884.11
• IUPAC Name: N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-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)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/C31H32F2N10O11P2S2/c1-13(2)26(44)40-31-39-25-20(28(46)41-31)37-12-43(25)30-22-17(32)15(51-30)8-49-55(47,57)53-21-16(9-50-56(48,58)54-22)52-29(18(21)33)42-11-36-19-23(34-10-35-24(19)42)38-27(45)14-6-4-3-5-7-14/h3-7,10-13,15-18,21-22,29-30H,8-9H2,1-2H3,(H,47,57)(H,48,58)(H,34,35,38,45)(H2,39,40,41,44,46)/t15-,16-,17-,18-,21-,22-,29-,30-,55?,56?/m1/s1
• InChIKey: NLGTZRLAYHNHMK-VRFISXBUSA-N
• XLogP: 2.53
• TPSA: 261.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.73
LogP ≤ 5	2.53
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-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-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-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-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 137103358) is N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-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-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-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-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-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)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.

What is the InChIKey of N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-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 NLGTZRLAYHNHMK-VRFISXBUSA-N. The full InChI is InChI=1S/C31H32F2N10O11P2S2/c1-13(2)26(44)40-31-39-25-20(28(46)41-31)37-12-43(25)30-22-17(32)15(51-30)8-49-55(47,57)53-21-16(9-50-56(48,58)54-22)52-29(18(21)33)42-11-36-19-23(34-10-35-24(19)42)38-27(45)14-6-4-3-5-7-14/h3-7,10-13,15-18,21-22,29-30H,8-9H2,1-2H3,(H,47,57)(H,48,58)(H,34,35,38,45)(H2,39,40,41,44,46)/t15-,16-,17-,18-,21-,22-,29-,30-,55?,56?/m1/s1.

What are the key properties of N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-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-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-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 884.73 g/mol, XLogP of 2.53, 6 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-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 137103358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).