2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9-fluoro-3,12,18-trihydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C58H60F7N29O31P6S6 — CID 161271866

About 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9-fluoro-3,12,18-trihydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9-fluoro-3,12,18-trihydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 161271866) has the molecular formula C58H60F7N29O31P6S6 and a molecular weight of 2170.52 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9-fluoro-3,12,18-trihydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9-fluoro-3,12,18-trihydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 161271866
• Molecular Formula: C58H60F7N29O31P6S6
• Molecular Weight: 2170.52 g/mol
• Exact Mass: 2169.06
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9-fluoro-3,12,18-trihydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(=O)(S)O[C@@H]2[C@@H]3F)O[C@@H](n2nnc3c(=O)[nH]cnc32)C4(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3F)O[C@@H](n2nnc3c(=O)[nH]cnc32)C4(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5cnc6c(=O)[nH]cnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C20H22FN9O11P2S2.2C19H19F3N10O10P2S2/c21-8-12-6(39-18(8)29-4-25-9-14(29)23-3-24-16(9)32)1-38-43(36,44)41-13-11(31)7(2-37-42(34,35)40-12)45-19(13)30-5-26-10-15(30)27-20(22)28-17(10)33;2*20-7-5-1-37-44(36,46)42-11-6(40-17(19(11,21)22)32-12-9(29-30-32)14(33)25-3-24-12)2-38-43(35,45)41-10(7)16(39-5)31-4-26-8-13(31)27-18(23)28-15(8)34/h3-8,11-13,18-19,31H,1-2H2,(H,34,35)(H,36,44)(H,23,24,32)(H3,22,27,28,33);2*3-7,10-11,16-17H,1-2H2,(H,35,45)(H,36,46)(H,24,25,33)(H3,23,27,28,34)/t6-,7-,8+,11-,12-,13-,18-,19-,43?;2*5-,6-,7-,10-,11-,16-,17-,43?,44?/m111/s1
• InChIKey: VDXSYVFGFDKMOO-DDKINZFCSA-N
• XLogP: -1.50
• TPSA: 797.69 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 54
• Rotatable Bonds: 6
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2170.52
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9-fluoro-3,12,18-trihydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9-fluoro-3,12,18-trihydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 161271866) is 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9-fluoro-3,12,18-trihydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9-fluoro-3,12,18-trihydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9-fluoro-3,12,18-trihydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(=O)(S)O[C@@H]2[C@@H]3F)O[C@@H](n2nnc3c(=O)[nH]cnc32)C4(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3F)O[C@@H](n2nnc3c(=O)[nH]cnc32)C4(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5cnc6c(=O)[nH]cnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9-fluoro-3,12,18-trihydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is VDXSYVFGFDKMOO-DDKINZFCSA-N. The full InChI is InChI=1S/C20H22FN9O11P2S2.2C19H19F3N10O10P2S2/c21-8-12-6(39-18(8)29-4-25-9-14(29)23-3-24-16(9)32)1-38-43(36,44)41-13-11(31)7(2-37-42(34,35)40-12)45-19(13)30-5-26-10-15(30)27-20(22)28-17(10)33;2*20-7-5-1-37-44(36,46)42-11-6(40-17(19(11,21)22)32-12-9(29-30-32)14(33)25-3-24-12)2-38-43(35,45)41-10(7)16(39-5)31-4-26-8-13(31)27-18(23)28-15(8)34/h3-8,11-13,18-19,31H,1-2H2,(H,34,35)(H,36,44)(H,23,24,32)(H3,22,27,28,33);2*3-7,10-11,16-17H,1-2H2,(H,35,45)(H,36,46)(H,24,25,33)(H3,23,27,28,34)/t6-,7-,8+,11-,12-,13-,18-,19-,43?;2*5-,6-,7-,10-,11-,16-,17-,43?,44?/m111/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9-fluoro-3,12,18-trihydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9-fluoro-3,12,18-trihydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 2170.52 g/mol, XLogP of -1.50, 6 rotatable bonds, 16 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-9-fluoro-3,12,18-trihydroxy-12-oxo-8-(6-oxo-1H-purin-9-yl)-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one;3-[(1S,6R,8R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,9,18-trifluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 161271866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).