2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;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;methanamine;methane

C54H69F2N21O20P4S4 — CID 161207227

About 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;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;methanamine;methane

2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;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;methanamine;methane (PubChem CID 161207227) has the molecular formula C54H69F2N21O20P4S4 and a molecular weight of 1622.43 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;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;methanamine;methane.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;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;methanamine;methane
• PubChem CID: 161207227
• Molecular Formula: C54H69F2N21O20P4S4
• Molecular Weight: 1622.43 g/mol
• Exact Mass: 1621.28
• IUPAC Name: 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;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;methanamine;methane
• SMILES: C.C.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.CN.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/C31H33FN10O11P2S2.C20H23FN10O9P2S2.CH5N.2CH4/c1-14(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;21-11-9-3-36-41(33,43)39-7-1-10(30-5-26-12-15(22)24-4-25-16(12)30)37-8(7)2-35-42(34,44)40-14(11)19(38-9)31-6-27-13-17(31)28-20(23)29-18(13)32;1-2;;/h3-7,11-14,16-20,23,30H,8-10H2,1-2H3,(H,46,56)(H,47,57)(H,33,34,37,44)(H2,38,39,40,43,45);4-11,14,19H,1-3H2,(H,33,43)(H,34,44)(H2,22,24,25)(H3,23,28,29,32);2H2,1H3;2*1H4/t16-,17+,18+,19+,20+,23+,30+,54?,55?;7-,8+,9+,10+,11+,14+,19+,41?,42?;;;/m00.../s1
• InChIKey: UVTNCPHHLWQWBE-KEIKXHFHSA-N
• XLogP: 3.32
• TPSA: 542.28 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 8
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1622.43
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;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;methanamine;methane?

The IUPAC name of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;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;methanamine;methane (CID 161207227) is 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;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;methanamine;methane.

What is the SMILES notation for 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;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;methanamine;methane?

The canonical SMILES for 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;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;methanamine;methane is C.C.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.CN.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;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;methanamine;methane?

The InChIKey is UVTNCPHHLWQWBE-KEIKXHFHSA-N. The full InChI is InChI=1S/C31H33FN10O11P2S2.C20H23FN10O9P2S2.CH5N.2CH4/c1-14(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;21-11-9-3-36-41(33,43)39-7-1-10(30-5-26-12-15(22)24-4-25-16(12)30)37-8(7)2-35-42(34,44)40-14(11)19(38-9)31-6-27-13-17(31)28-20(23)29-18(13)32;1-2;;/h3-7,11-14,16-20,23,30H,8-10H2,1-2H3,(H,46,56)(H,47,57)(H,33,34,37,44)(H2,38,39,40,43,45);4-11,14,19H,1-3H2,(H,33,43)(H,34,44)(H2,22,24,25)(H3,23,28,29,32);2H2,1H3;2*1H4/t16-,17+,18+,19+,20+,23+,30+,54?,55?;7-,8+,9+,10+,11+,14+,19+,41?,42?;;;/m00.../s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;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;methanamine;methane?

2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;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;methanamine;methane has a molecular weight of 1622.43 g/mol, XLogP of 3.32, 8 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;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;methanamine;methane is sourced from PubChem (CID 161207227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).