acetonitrile;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-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;bis(N-[9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-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);2-methylpropan-2-amine

C102H116F3N33O33P6S6 — CID 158697288

About acetonitrile;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-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;bis(N-[9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-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);2-methylpropan-2-amine

acetonitrile;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-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;bis(N-[9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-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);2-methylpropan-2-amine (PubChem CID 158697288) has the molecular formula C102H116F3N33O33P6S6 and a molecular weight of 2767.49 g/mol. Its IUPAC name is acetonitrile;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-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;bis(N-[9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-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);2-methylpropan-2-amine.

Molecular Properties

• Compound Name: acetonitrile;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-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;bis(N-[9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-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);2-methylpropan-2-amine
• PubChem CID: 158697288
• Molecular Formula: C102H116F3N33O33P6S6
• Molecular Weight: 2767.49 g/mol
• Exact Mass: 2765.51
• IUPAC Name: acetonitrile;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-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;bis(N-[9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-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);2-methylpropan-2-amine
• SMILES: CC#N.CC(C)(C)N.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=S)(OCCC#N)O[C@H]4C[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[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/C34H36FN11O11P2S2.2C31H33FN10O11P2S2.C4H11N.C2H3N/c1-17(2)30(47)43-34-42-29-25(32(49)44-34)40-16-46(29)33-26-23(35)21(55-33)13-53-59(61,51-10-6-9-36)56-19-11-22(54-20(19)12-52-58(50,60)57-26)45-15-39-24-27(37-14-38-28(24)45)41-31(48)18-7-4-3-5-8-18;2*1-14(2)27(43)39-31-38-26-22(29(45)40-31)36-13-42(26)30-23-20(32)18(51-30)10-49-54(46,56)52-16-8-19(50-17(16)9-48-55(47,57)53-23)41-12-35-21-24(33-11-34-25(21)41)37-28(44)15-6-4-3-5-7-15;1-4(2,3)5;1-2-3/h3-5,7-8,14-17,19-23,26,33H,6,10-13H2,1-2H3,(H,50,60)(H,37,38,41,48)(H2,42,43,44,47,49);2*3-7,11-14,16-20,23,30H,8-10H2,1-2H3,(H,46,56)(H,47,57)(H,33,34,37,44)(H2,38,39,40,43,45);5H2,1-3H3;1H3/t19-,20+,21+,22+,23+,26+,33+,58?,59?;2*16-,17+,18+,19+,20+,23+,30+,54?,55?;;/m000../s1
• InChIKey: IHCKFAWUCOPSMX-ADWHSNJBSA-N
• XLogP: 9.95
• TPSA: 846.23 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 58
• Rotatable Bonds: 21
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2767.49
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-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;bis(N-[9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-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);2-methylpropan-2-amine?

The IUPAC name of acetonitrile;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-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;bis(N-[9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-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);2-methylpropan-2-amine (CID 158697288) is acetonitrile;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-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;bis(N-[9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-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);2-methylpropan-2-amine.

What is the SMILES notation for acetonitrile;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-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;bis(N-[9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-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);2-methylpropan-2-amine?

The canonical SMILES for acetonitrile;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-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;bis(N-[9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-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);2-methylpropan-2-amine is CC#N.CC(C)(C)N.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=S)(OCCC#N)O[C@H]4C[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[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 acetonitrile;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-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;bis(N-[9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-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);2-methylpropan-2-amine?

The InChIKey is IHCKFAWUCOPSMX-ADWHSNJBSA-N. The full InChI is InChI=1S/C34H36FN11O11P2S2.2C31H33FN10O11P2S2.C4H11N.C2H3N/c1-17(2)30(47)43-34-42-29-25(32(49)44-34)40-16-46(29)33-26-23(35)21(55-33)13-53-59(61,51-10-6-9-36)56-19-11-22(54-20(19)12-52-58(50,60)57-26)45-15-39-24-27(37-14-38-28(24)45)41-31(48)18-7-4-3-5-8-18;2*1-14(2)27(43)39-31-38-26-22(29(45)40-31)36-13-42(26)30-23-20(32)18(51-30)10-49-54(46,56)52-16-8-19(50-17(16)9-48-55(47,57)53-23)41-12-35-21-24(33-11-34-25(21)41)37-28(44)15-6-4-3-5-7-15;1-4(2,3)5;1-2-3/h3-5,7-8,14-17,19-23,26,33H,6,10-13H2,1-2H3,(H,50,60)(H,37,38,41,48)(H2,42,43,44,47,49);2*3-7,11-14,16-20,23,30H,8-10H2,1-2H3,(H,46,56)(H,47,57)(H,33,34,37,44)(H2,38,39,40,43,45);5H2,1-3H3;1H3/t19-,20+,21+,22+,23+,26+,33+,58?,59?;2*16-,17+,18+,19+,20+,23+,30+,54?,55?;;/m000../s1.

What are the key properties of acetonitrile;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-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;bis(N-[9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-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);2-methylpropan-2-amine?

acetonitrile;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-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;bis(N-[9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-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);2-methylpropan-2-amine has a molecular weight of 2767.49 g/mol, XLogP of 9.95, 21 rotatable bonds, 15 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-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;bis(N-[9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-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);2-methylpropan-2-amine is sourced from PubChem (CID 158697288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).