9-[(1S,21R,23R,24S)-10-chloro-24-fluoro-3,18-dihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-10-chloro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21R,23R,24R)-10-chloro-3,18,24-trihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[(1S,22R,24R,25R)-16,16,25-trifluoro-3,19-dihydroxy-10-isocyano-3,19-bis(sulfanylidene)-2,4,18,20,23-pentaoxa-7,12,14-triaza-3λ5,19λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11-tetraen-24-yl]-1H-purin-6-one

C82H86Cl3F4N29O33P8S8 — CID 163645608

About 9-[(1S,21R,23R,24S)-10-chloro-24-fluoro-3,18-dihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-10-chloro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21R,23R,24R)-10-chloro-3,18,24-trihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[(1S,22R,24R,25R)-16,16,25-trifluoro-3,19-dihydroxy-10-isocyano-3,19-bis(sulfanylidene)-2,4,18,20,23-pentaoxa-7,12,14-triaza-3λ5,19λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11-tetraen-24-yl]-1H-purin-6-one

9-[(1S,21R,23R,24S)-10-chloro-24-fluoro-3,18-dihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-10-chloro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21R,23R,24R)-10-chloro-3,18,24-trihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[(1S,22R,24R,25R)-16,16,25-trifluoro-3,19-dihydroxy-10-isocyano-3,19-bis(sulfanylidene)-2,4,18,20,23-pentaoxa-7,12,14-triaza-3λ5,19λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11-tetraen-24-yl]-1H-purin-6-one (PubChem CID 163645608) has the molecular formula C82H86Cl3F4N29O33P8S8 and a molecular weight of 2692.44 g/mol. Its IUPAC name is 9-[(1S,21R,23R,24S)-10-chloro-24-fluoro-3,18-dihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-10-chloro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21R,23R,24R)-10-chloro-3,18,24-trihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[(1S,22R,24R,25R)-16,16,25-trifluoro-3,19-dihydroxy-10-isocyano-3,19-bis(sulfanylidene)-2,4,18,20,23-pentaoxa-7,12,14-triaza-3λ5,19λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11-tetraen-24-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1S,21R,23R,24S)-10-chloro-24-fluoro-3,18-dihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-10-chloro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21R,23R,24R)-10-chloro-3,18,24-trihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[(1S,22R,24R,25R)-16,16,25-trifluoro-3,19-dihydroxy-10-isocyano-3,19-bis(sulfanylidene)-2,4,18,20,23-pentaoxa-7,12,14-triaza-3λ5,19λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11-tetraen-24-yl]-1H-purin-6-one
• PubChem CID: 163645608
• Molecular Formula: C82H86Cl3F4N29O33P8S8
• Molecular Weight: 2692.44 g/mol
• Exact Mass: 2689.06
• IUPAC Name: 9-[(1S,21R,23R,24S)-10-chloro-24-fluoro-3,18-dihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-10-chloro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21R,23R,24R)-10-chloro-3,18,24-trihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[(1S,22R,24R,25R)-16,16,25-trifluoro-3,19-dihydroxy-10-isocyano-3,19-bis(sulfanylidene)-2,4,18,20,23-pentaoxa-7,12,14-triaza-3λ5,19λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11-tetraen-24-yl]-1H-purin-6-one
• SMILES: Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCCn4c(nc5cc(Cl)cnc54)COP(=O)(S)O[C@@H]2C3)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCCn4c(nc5cc(Cl)cnc54)COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCCn4c(nc5cc(Cl)cnc54)COP(O)(=S)O[C@@H]2[C@H]3F)c(=O)[nH]1.[C-]#[N+]c1cnc2c(c1)nc1n2CC(F)(F)COP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(C)nc43)[C@H](OP(O)(=S)OC1)[C@@H]2F
• InChI: InChI=1S/C22H21F3N8O8P2S2.C20H21ClFN7O8P2S2.C20H22ClN7O9P2S2.C20H22ClN7O8P2S2/c1-10-29-19-16(20(34)30-10)28-9-33(19)21-17-15(23)13(40-21)5-37-42(35,44)39-8-22(24,25)7-32-14(6-38-43(36,45)41-17)31-12-3-11(26-2)4-27-18(12)32;1-9-25-18-15(19(30)26-9)24-8-29(18)20-16-14(22)12(36-20)6-34-38(31,40)33-3-2-28-13(7-35-39(32,41)37-16)27-11-4-10(21)5-23-17(11)28;1-9-24-18-14(19(30)25-9)23-8-28(18)20-16-15(29)12(36-20)6-34-38(31,40)33-3-2-27-13(7-35-39(32,41)37-16)26-11-4-10(21)5-22-17(11)27;1-10-24-18-16(19(29)25-10)23-9-28(18)20-14-5-12(35-20)7-33-37(30,39)32-3-2-27-15(8-34-38(31,40)36-14)26-13-4-11(21)6-22-17(13)27/h3-4,9,13,15,17,21H,5-8H2,1H3,(H,35,44)(H,36,45)(H,29,30,34);4-5,8,12,14,16,20H,2-3,6-7H2,1H3,(H,31,40)(H,32,41)(H,25,26,30);4-5,8,12,15-16,20,29H,2-3,6-7H2,1H3,(H,31,40)(H,32,41)(H,24,25,30);4,6,9,12,14,20H,2-3,5,7-8H2,1H3,(H,30,39)(H,31,40)(H,24,25,29)/t13-,15-,17-,21-,42?,43?;12-,14+,16-,20-,38?,39?;12-,15-,16-,20-,38?,39?;12-,14+,20+,37?,38?/m1110/s1
• InChIKey: IHYMQNCAZUSUQK-FICMQSJLSA-N
• XLogP: 9.00
• TPSA: 744.99 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 57
• Rotatable Bonds: 4
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2692.44
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	57

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,21R,23R,24S)-10-chloro-24-fluoro-3,18-dihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-10-chloro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21R,23R,24R)-10-chloro-3,18,24-trihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[(1S,22R,24R,25R)-16,16,25-trifluoro-3,19-dihydroxy-10-isocyano-3,19-bis(sulfanylidene)-2,4,18,20,23-pentaoxa-7,12,14-triaza-3λ5,19λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11-tetraen-24-yl]-1H-purin-6-one?

The IUPAC name of 9-[(1S,21R,23R,24S)-10-chloro-24-fluoro-3,18-dihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-10-chloro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21R,23R,24R)-10-chloro-3,18,24-trihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[(1S,22R,24R,25R)-16,16,25-trifluoro-3,19-dihydroxy-10-isocyano-3,19-bis(sulfanylidene)-2,4,18,20,23-pentaoxa-7,12,14-triaza-3λ5,19λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11-tetraen-24-yl]-1H-purin-6-one (CID 163645608) is 9-[(1S,21R,23R,24S)-10-chloro-24-fluoro-3,18-dihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-10-chloro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21R,23R,24R)-10-chloro-3,18,24-trihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[(1S,22R,24R,25R)-16,16,25-trifluoro-3,19-dihydroxy-10-isocyano-3,19-bis(sulfanylidene)-2,4,18,20,23-pentaoxa-7,12,14-triaza-3λ5,19λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11-tetraen-24-yl]-1H-purin-6-one.

What is the SMILES notation for 9-[(1S,21R,23R,24S)-10-chloro-24-fluoro-3,18-dihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-10-chloro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21R,23R,24R)-10-chloro-3,18,24-trihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[(1S,22R,24R,25R)-16,16,25-trifluoro-3,19-dihydroxy-10-isocyano-3,19-bis(sulfanylidene)-2,4,18,20,23-pentaoxa-7,12,14-triaza-3λ5,19λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11-tetraen-24-yl]-1H-purin-6-one?

The canonical SMILES for 9-[(1S,21R,23R,24S)-10-chloro-24-fluoro-3,18-dihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-10-chloro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21R,23R,24R)-10-chloro-3,18,24-trihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[(1S,22R,24R,25R)-16,16,25-trifluoro-3,19-dihydroxy-10-isocyano-3,19-bis(sulfanylidene)-2,4,18,20,23-pentaoxa-7,12,14-triaza-3λ5,19λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11-tetraen-24-yl]-1H-purin-6-one is Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCCn4c(nc5cc(Cl)cnc54)COP(=O)(S)O[C@@H]2C3)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCCn4c(nc5cc(Cl)cnc54)COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCCn4c(nc5cc(Cl)cnc54)COP(O)(=S)O[C@@H]2[C@H]3F)c(=O)[nH]1.[C-]#[N+]c1cnc2c(c1)nc1n2CC(F)(F)COP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(C)nc43)[C@H](OP(O)(=S)OC1)[C@@H]2F.

What is the InChIKey of 9-[(1S,21R,23R,24S)-10-chloro-24-fluoro-3,18-dihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-10-chloro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21R,23R,24R)-10-chloro-3,18,24-trihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[(1S,22R,24R,25R)-16,16,25-trifluoro-3,19-dihydroxy-10-isocyano-3,19-bis(sulfanylidene)-2,4,18,20,23-pentaoxa-7,12,14-triaza-3λ5,19λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11-tetraen-24-yl]-1H-purin-6-one?

The InChIKey is IHYMQNCAZUSUQK-FICMQSJLSA-N. The full InChI is InChI=1S/C22H21F3N8O8P2S2.C20H21ClFN7O8P2S2.C20H22ClN7O9P2S2.C20H22ClN7O8P2S2/c1-10-29-19-16(20(34)30-10)28-9-33(19)21-17-15(23)13(40-21)5-37-42(35,44)39-8-22(24,25)7-32-14(6-38-43(36,45)41-17)31-12-3-11(26-2)4-27-18(12)32;1-9-25-18-15(19(30)26-9)24-8-29(18)20-16-14(22)12(36-20)6-34-38(31,40)33-3-2-28-13(7-35-39(32,41)37-16)27-11-4-10(21)5-23-17(11)28;1-9-24-18-14(19(30)25-9)23-8-28(18)20-16-15(29)12(36-20)6-34-38(31,40)33-3-2-27-13(7-35-39(32,41)37-16)26-11-4-10(21)5-22-17(11)27;1-10-24-18-16(19(29)25-10)23-9-28(18)20-14-5-12(35-20)7-33-37(30,39)32-3-2-27-15(8-34-38(31,40)36-14)26-13-4-11(21)6-22-17(13)27/h3-4,9,13,15,17,21H,5-8H2,1H3,(H,35,44)(H,36,45)(H,29,30,34);4-5,8,12,14,16,20H,2-3,6-7H2,1H3,(H,31,40)(H,32,41)(H,25,26,30);4-5,8,12,15-16,20,29H,2-3,6-7H2,1H3,(H,31,40)(H,32,41)(H,24,25,30);4,6,9,12,14,20H,2-3,5,7-8H2,1H3,(H,30,39)(H,31,40)(H,24,25,29)/t13-,15-,17-,21-,42?,43?;12-,14+,16-,20-,38?,39?;12-,15-,16-,20-,38?,39?;12-,14+,20+,37?,38?/m1110/s1.

What are the key properties of 9-[(1S,21R,23R,24S)-10-chloro-24-fluoro-3,18-dihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-10-chloro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21R,23R,24R)-10-chloro-3,18,24-trihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[(1S,22R,24R,25R)-16,16,25-trifluoro-3,19-dihydroxy-10-isocyano-3,19-bis(sulfanylidene)-2,4,18,20,23-pentaoxa-7,12,14-triaza-3λ5,19λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11-tetraen-24-yl]-1H-purin-6-one?

9-[(1S,21R,23R,24S)-10-chloro-24-fluoro-3,18-dihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-10-chloro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21R,23R,24R)-10-chloro-3,18,24-trihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[(1S,22R,24R,25R)-16,16,25-trifluoro-3,19-dihydroxy-10-isocyano-3,19-bis(sulfanylidene)-2,4,18,20,23-pentaoxa-7,12,14-triaza-3λ5,19λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11-tetraen-24-yl]-1H-purin-6-one has a molecular weight of 2692.44 g/mol, XLogP of 9.00, 4 rotatable bonds, 13 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,21R,23R,24S)-10-chloro-24-fluoro-3,18-dihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-10-chloro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;9-[(1R,21R,23R,24R)-10-chloro-3,18,24-trihydroxy-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-methyl-1H-purin-6-one;2-methyl-9-[(1S,22R,24R,25R)-16,16,25-trifluoro-3,19-dihydroxy-10-isocyano-3,19-bis(sulfanylidene)-2,4,18,20,23-pentaoxa-7,12,14-triaza-3λ5,19λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11-tetraen-24-yl]-1H-purin-6-one is sourced from PubChem (CID 163645608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).