9-[(1R,21S,23R)-10-chloro-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-[(1S,22R,24R,25R)-10-chloro-16,16,25-trifluoro-19-hydroxy-3-oxo-3-sulfanyl-19-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]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-3,18-dihydroxy-10-isocyano-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-[(1R,21R,23R,24R)-3,18,24-trihydroxy-10-isocyano-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]-1H-purin-6-one

C83H87Cl2F3N30O33P8S8 — CID 163778709

IUPAC9-[(1R,21S,23R)-10-chloro-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-[(1S,22R,24R,25R)-10-chloro-16,16,25-trifluoro-19-hydroxy-3-oxo-3-sulfanyl-19-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]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-3,18-dihydroxy-10-isocyano-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-[(1R,21R,23R,24R)-3,18,24-trihydroxy-10-isocyano-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]-1H-purin-6-one
SMILESCc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCC(F)(F)Cn4c(nc5cc(Cl)cnc54)COP(=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.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.[C-]#[N+]c1cnc2c(c1)nc1n2CCOP(O)(=S)OC[C@@H]2C[C@@H](OP(O)(=S)OC1)[C@H](n1cnc3c(=O)[nH]c(C)nc31)O2.[C-]#[N+]c1cnc2c(c1)nc1n2CCOP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(C)nc43)[C@H](OP(O)(=S)OC1)[C@@H]2O
InChIInChI=1S/C21H21ClF3N7O8P2S2.C21H22N8O9P2S2.C21H22N8O8P2S2.C20H22ClN7O8P2S2/c1-9-28-18-15(19(33)29-9)27-8-32(18)20-16-14(23)12(39-20)4-36-41(34,43)38-7-21(24,25)6-31-13(5-37-42(35,44)40-16)30-11-2-10(22)3-26-17(11)31;1-10-25-19-15(20(31)26-10)24-9-29(19)21-17-16(30)13(37-21)7-35-39(32,41)34-4-3-28-14(8-36-40(33,42)38-17)27-12-5-11(22-2)6-23-18(12)28;1-11-25-19-17(20(30)26-11)24-10-29(19)21-15-6-13(36-21)8-34-38(31,40)33-4-3-28-16(9-35-39(32,41)37-15)27-14-5-12(22-2)7-23-18(14)28;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/h2-3,8,12,14,16,20H,4-7H2,1H3,(H,34,43)(H,35,44)(H,28,29,33);5-6,9,13,16-17,21,30H,3-4,7-8H2,1H3,(H,32,41)(H,33,42)(H,25,26,31);5,7,10,13,15,21H,3-4,6,8-9H2,1H3,(H,31,40)(H,32,41)(H,25,26,30);4,6,9,12,14,20H,2-3,5,7-8H2,1H3,(H,30,39)(H,31,40)(H,24,25,29)/t12-,14-,16-,20-,41?,42?;13-,16-,17-,21-,39?,40?;13-,15+,21+,38?,39?;12-,14+,20+,37?,38?/m1100/s1
InChIKeyMMTAJJPWSCNJEP-IWLBZECWSA-N
MW2665.01 g/mol
LogP8.95
Rot. Bonds4

About 9-[(1R,21S,23R)-10-chloro-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-[(1S,22R,24R,25R)-10-chloro-16,16,25-trifluoro-19-hydroxy-3-oxo-3-sulfanyl-19-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]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-3,18-dihydroxy-10-isocyano-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-[(1R,21R,23R,24R)-3,18,24-trihydroxy-10-isocyano-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]-1H-purin-6-one

9-[(1R,21S,23R)-10-chloro-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-[(1S,22R,24R,25R)-10-chloro-16,16,25-trifluoro-19-hydroxy-3-oxo-3-sulfanyl-19-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]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-3,18-dihydroxy-10-isocyano-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-[(1R,21R,23R,24R)-3,18,24-trihydroxy-10-isocyano-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]-1H-purin-6-one (PubChem CID 163778709) has the molecular formula C83H87Cl2F3N30O33P8S8 and a molecular weight of 2665.01 g/mol. Its IUPAC name is 9-[(1R,21S,23R)-10-chloro-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-[(1S,22R,24R,25R)-10-chloro-16,16,25-trifluoro-19-hydroxy-3-oxo-3-sulfanyl-19-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]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-3,18-dihydroxy-10-isocyano-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-[(1R,21R,23R,24R)-3,18,24-trihydroxy-10-isocyano-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]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(1R,21S,23R)-10-chloro-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-[(1S,22R,24R,25R)-10-chloro-16,16,25-trifluoro-19-hydroxy-3-oxo-3-sulfanyl-19-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]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-3,18-dihydroxy-10-isocyano-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-[(1R,21R,23R,24R)-3,18,24-trihydroxy-10-isocyano-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]-1H-purin-6-one
PubChem CID163778709
Molecular FormulaC83H87Cl2F3N30O33P8S8
Molecular Weight2665.01 g/mol
Exact Mass2662.10
IUPAC Name9-[(1R,21S,23R)-10-chloro-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-[(1S,22R,24R,25R)-10-chloro-16,16,25-trifluoro-19-hydroxy-3-oxo-3-sulfanyl-19-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]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-3,18-dihydroxy-10-isocyano-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-[(1R,21R,23R,24R)-3,18,24-trihydroxy-10-isocyano-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]-1H-purin-6-one
SMILESCc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCC(F)(F)Cn4c(nc5cc(Cl)cnc54)COP(=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.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.[C-]#[N+]c1cnc2c(c1)nc1n2CCOP(O)(=S)OC[C@@H]2C[C@@H](OP(O)(=S)OC1)[C@H](n1cnc3c(=O)[nH]c(C)nc31)O2.[C-]#[N+]c1cnc2c(c1)nc1n2CCOP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(C)nc43)[C@H](OP(O)(=S)OC1)[C@@H]2O
InChIInChI=1S/C21H21ClF3N7O8P2S2.C21H22N8O9P2S2.C21H22N8O8P2S2.C20H22ClN7O8P2S2/c1-9-28-18-15(19(33)29-9)27-8-32(18)20-16-14(23)12(39-20)4-36-41(34,43)38-7-21(24,25)6-31-13(5-37-42(35,44)40-16)30-11-2-10(22)3-26-17(11)31;1-10-25-19-15(20(31)26-10)24-9-29(19)21-17-16(30)13(37-21)7-35-39(32,41)34-4-3-28-14(8-36-40(33,42)38-17)27-12-5-11(22-2)6-23-18(12)28;1-11-25-19-17(20(30)26-11)24-10-29(19)21-15-6-13(36-21)8-34-38(31,40)33-4-3-28-16(9-35-39(32,41)37-15)27-14-5-12(22-2)7-23-18(14)28;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/h2-3,8,12,14,16,20H,4-7H2,1H3,(H,34,43)(H,35,44)(H,28,29,33);5-6,9,13,16-17,21,30H,3-4,7-8H2,1H3,(H,32,41)(H,33,42)(H,25,26,31);5,7,10,13,15,21H,3-4,6,8-9H2,1H3,(H,31,40)(H,32,41)(H,25,26,30);4,6,9,12,14,20H,2-3,5,7-8H2,1H3,(H,30,39)(H,31,40)(H,24,25,29)/t12-,14-,16-,20-,41?,42?;13-,16-,17-,21-,39?,40?;13-,15+,21+,38?,39?;12-,14+,20+,37?,38?/m1100/s1
InChIKeyMMTAJJPWSCNJEP-IWLBZECWSA-N
XLogP8.95
TPSA749.35 Ų
H-Bond Donors13
H-Bond Acceptors57
Rotatable Bonds4
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002665.01
LogP ≤ 58.95
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1057

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'}

Analyze 9-[(1R,21S,23R)-10-chloro-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-[(1S,22R,24R,25R)-10-chloro-16,16,25-trifluoro-19-hydroxy-3-oxo-3-sulfanyl-19-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]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-3,18-dihydroxy-10-isocyano-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-[(1R,21R,23R,24R)-3,18,24-trihydroxy-10-isocyano-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]-1H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(1R,21S,23R)-10-chloro-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-[(1S,22R,24R,25R)-10-chloro-16,16,25-trifluoro-19-hydroxy-3-oxo-3-sulfanyl-19-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]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-3,18-dihydroxy-10-isocyano-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-[(1R,21R,23R,24R)-3,18,24-trihydroxy-10-isocyano-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]-1H-purin-6-one?
The IUPAC name of 9-[(1R,21S,23R)-10-chloro-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-[(1S,22R,24R,25R)-10-chloro-16,16,25-trifluoro-19-hydroxy-3-oxo-3-sulfanyl-19-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]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-3,18-dihydroxy-10-isocyano-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-[(1R,21R,23R,24R)-3,18,24-trihydroxy-10-isocyano-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]-1H-purin-6-one (CID 163778709) is 9-[(1R,21S,23R)-10-chloro-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-[(1S,22R,24R,25R)-10-chloro-16,16,25-trifluoro-19-hydroxy-3-oxo-3-sulfanyl-19-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]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-3,18-dihydroxy-10-isocyano-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-[(1R,21R,23R,24R)-3,18,24-trihydroxy-10-isocyano-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]-1H-purin-6-one.
What is the SMILES notation for 9-[(1R,21S,23R)-10-chloro-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-[(1S,22R,24R,25R)-10-chloro-16,16,25-trifluoro-19-hydroxy-3-oxo-3-sulfanyl-19-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]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-3,18-dihydroxy-10-isocyano-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-[(1R,21R,23R,24R)-3,18,24-trihydroxy-10-isocyano-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]-1H-purin-6-one?
The canonical SMILES for 9-[(1R,21S,23R)-10-chloro-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-[(1S,22R,24R,25R)-10-chloro-16,16,25-trifluoro-19-hydroxy-3-oxo-3-sulfanyl-19-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]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-3,18-dihydroxy-10-isocyano-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-[(1R,21R,23R,24R)-3,18,24-trihydroxy-10-isocyano-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]-1H-purin-6-one is Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCC(F)(F)Cn4c(nc5cc(Cl)cnc54)COP(=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.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.[C-]#[N+]c1cnc2c(c1)nc1n2CCOP(O)(=S)OC[C@@H]2C[C@@H](OP(O)(=S)OC1)[C@H](n1cnc3c(=O)[nH]c(C)nc31)O2.[C-]#[N+]c1cnc2c(c1)nc1n2CCOP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(C)nc43)[C@H](OP(O)(=S)OC1)[C@@H]2O.
What is the InChIKey of 9-[(1R,21S,23R)-10-chloro-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-[(1S,22R,24R,25R)-10-chloro-16,16,25-trifluoro-19-hydroxy-3-oxo-3-sulfanyl-19-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]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-3,18-dihydroxy-10-isocyano-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-[(1R,21R,23R,24R)-3,18,24-trihydroxy-10-isocyano-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]-1H-purin-6-one?
The InChIKey is MMTAJJPWSCNJEP-IWLBZECWSA-N. The full InChI is InChI=1S/C21H21ClF3N7O8P2S2.C21H22N8O9P2S2.C21H22N8O8P2S2.C20H22ClN7O8P2S2/c1-9-28-18-15(19(33)29-9)27-8-32(18)20-16-14(23)12(39-20)4-36-41(34,43)38-7-21(24,25)6-31-13(5-37-42(35,44)40-16)30-11-2-10(22)3-26-17(11)31;1-10-25-19-15(20(31)26-10)24-9-29(19)21-17-16(30)13(37-21)7-35-39(32,41)34-4-3-28-14(8-36-40(33,42)38-17)27-12-5-11(22-2)6-23-18(12)28;1-11-25-19-17(20(30)26-11)24-10-29(19)21-15-6-13(36-21)8-34-38(31,40)33-4-3-28-16(9-35-39(32,41)37-15)27-14-5-12(22-2)7-23-18(14)28;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/h2-3,8,12,14,16,20H,4-7H2,1H3,(H,34,43)(H,35,44)(H,28,29,33);5-6,9,13,16-17,21,30H,3-4,7-8H2,1H3,(H,32,41)(H,33,42)(H,25,26,31);5,7,10,13,15,21H,3-4,6,8-9H2,1H3,(H,31,40)(H,32,41)(H,25,26,30);4,6,9,12,14,20H,2-3,5,7-8H2,1H3,(H,30,39)(H,31,40)(H,24,25,29)/t12-,14-,16-,20-,41?,42?;13-,16-,17-,21-,39?,40?;13-,15+,21+,38?,39?;12-,14+,20+,37?,38?/m1100/s1.
What are the key properties of 9-[(1R,21S,23R)-10-chloro-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-[(1S,22R,24R,25R)-10-chloro-16,16,25-trifluoro-19-hydroxy-3-oxo-3-sulfanyl-19-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]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-3,18-dihydroxy-10-isocyano-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-[(1R,21R,23R,24R)-3,18,24-trihydroxy-10-isocyano-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]-1H-purin-6-one?
9-[(1R,21S,23R)-10-chloro-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-[(1S,22R,24R,25R)-10-chloro-16,16,25-trifluoro-19-hydroxy-3-oxo-3-sulfanyl-19-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]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-3,18-dihydroxy-10-isocyano-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-[(1R,21R,23R,24R)-3,18,24-trihydroxy-10-isocyano-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]-1H-purin-6-one has a molecular weight of 2665.01 g/mol, XLogP of 8.95, 4 rotatable bonds, 13 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,21S,23R)-10-chloro-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-[(1S,22R,24R,25R)-10-chloro-16,16,25-trifluoro-19-hydroxy-3-oxo-3-sulfanyl-19-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]-2-methyl-1H-purin-6-one;9-[(1R,21S,23R)-3,18-dihydroxy-10-isocyano-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-[(1R,21R,23R,24R)-3,18,24-trihydroxy-10-isocyano-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]-1H-purin-6-one is sourced from PubChem (CID 163778709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).