[4-[[(1R,6S,8S,9R,10S,11R,13R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate;tetrakis(9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one);9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;methane

C191H244N58O76P14S18 — CID 158283685

IUPAC[4-[[(1R,6S,8S,9R,10S,11R,13R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate;tetrakis(9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one);9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;methane
SMILESC.C.C.C.C.C.CC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](c5snc6c(N)ncnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3CO)C(=O)N1.CC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5snc6c(N)ncnc56)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3CO)C(=O)N1.CC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5snc6c(N)ncnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3CO)C(=O)N1.CC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5snc6c(N)ncnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3CO)C(=O)N1.CC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5snc6c(N)ncnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3CO)C(=O)N1.CC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5snc6c(N)ncnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3CO)C(=O)N1.CO[C@H]1[C@H]2OP(=O)(OCc3ccc(OC(=O)c4ccc(C)cc4)cc3)OC[C@]34C[C@@H]3[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]4O[P@](=O)(SCc3ccc(OC(=O)c4ccc(C)cc4)cc3)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C53H52N10O15P2S.C22H28N8O11P2S2.5C22H28N8O10P2S3.6CH4/c1-28-4-12-32(13-5-28)50(66)74-34-16-8-30(9-17-34)21-71-79(68)73-24-53-20-36(53)40(62-26-58-38-45(54)56-25-57-46(38)62)41(64)44(53)78-80(69,81-23-31-10-18-35(19-11-31)75-51(67)33-14-6-29(2)7-15-33)72-22-37-42(70-3)43(77-79)49(76-37)63-27-59-39-47(63)60-52(55)61-48(39)65;1-8-27-20-16(21(32)28-8)26-7-30(20)22-17-9(3-31)12(39-22)4-37-43(35,44)40-10-2-11(38-13(10)5-36-42(33,34)41-17)18-14-15(29-45-18)19(23)25-6-24-14;5*1-8-27-20-16(21(32)28-8)26-7-30(20)22-17-9(3-31)12(38-22)4-35-41(33,43)39-10-2-11(37-13(10)5-36-42(34,44)40-17)18-14-15(29-45-18)19(23)25-6-24-14;;;;;;/h4-19,25-27,36-37,40-44,49,64H,20-24H2,1-3H3,(H2,54,56,57)(H3,55,60,61,65);6-7,9-13,16-17,20,22,31H,2-5H2,1H3,(H,33,34)(H,35,44)(H2,23,24,25)(H,27,28,32);5*6-7,9-13,16-17,20,22,31H,2-5H2,1H3,(H,33,43)(H,34,44)(H2,23,24,25)(H,27,28,32);6*1H4/t36-,37-,40-,41+,42-,43-,44+,49-,53-,79?,80-;9-,10+,11-,12-,13-,16?,17-,20?,22-,43?;5*9-,10+,11-,12-,13-,16?,17-,20?,22-,41?,42?;;;;;;/m1111111....../s1
InChIKeyGKMXHTSMMSPSHN-HWZQHBPCSA-N
MW5579.23 g/mol
LogP9.74
Rot. Bonds31

About [4-[[(1R,6S,8S,9R,10S,11R,13R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate;tetrakis(9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one);9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;methane

[4-[[(1R,6S,8S,9R,10S,11R,13R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate;tetrakis(9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one);9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;methane (PubChem CID 158283685) has the molecular formula C191H244N58O76P14S18 and a molecular weight of 5579.23 g/mol. Its IUPAC name is [4-[[(1R,6S,8S,9R,10S,11R,13R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate;tetrakis(9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one);9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;methane.

Molecular Properties

Compound Name[4-[[(1R,6S,8S,9R,10S,11R,13R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate;tetrakis(9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one);9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;methane
PubChem CID158283685
Molecular FormulaC191H244N58O76P14S18
Molecular Weight5579.23 g/mol
Exact Mass5574.83
IUPAC Name[4-[[(1R,6S,8S,9R,10S,11R,13R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate;tetrakis(9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one);9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;methane
SMILESC.C.C.C.C.C.CC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](c5snc6c(N)ncnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3CO)C(=O)N1.CC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5snc6c(N)ncnc56)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3CO)C(=O)N1.CC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5snc6c(N)ncnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3CO)C(=O)N1.CC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5snc6c(N)ncnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3CO)C(=O)N1.CC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5snc6c(N)ncnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3CO)C(=O)N1.CC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5snc6c(N)ncnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3CO)C(=O)N1.CO[C@H]1[C@H]2OP(=O)(OCc3ccc(OC(=O)c4ccc(C)cc4)cc3)OC[C@]34C[C@@H]3[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]4O[P@](=O)(SCc3ccc(OC(=O)c4ccc(C)cc4)cc3)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C53H52N10O15P2S.C22H28N8O11P2S2.5C22H28N8O10P2S3.6CH4/c1-28-4-12-32(13-5-28)50(66)74-34-16-8-30(9-17-34)21-71-79(68)73-24-53-20-36(53)40(62-26-58-38-45(54)56-25-57-46(38)62)41(64)44(53)78-80(69,81-23-31-10-18-35(19-11-31)75-51(67)33-14-6-29(2)7-15-33)72-22-37-42(70-3)43(77-79)49(76-37)63-27-59-39-47(63)60-52(55)61-48(39)65;1-8-27-20-16(21(32)28-8)26-7-30(20)22-17-9(3-31)12(39-22)4-37-43(35,44)40-10-2-11(38-13(10)5-36-42(33,34)41-17)18-14-15(29-45-18)19(23)25-6-24-14;5*1-8-27-20-16(21(32)28-8)26-7-30(20)22-17-9(3-31)12(38-22)4-35-41(33,43)39-10-2-11(37-13(10)5-36-42(34,44)40-17)18-14-15(29-45-18)19(23)25-6-24-14;;;;;;/h4-19,25-27,36-37,40-44,49,64H,20-24H2,1-3H3,(H2,54,56,57)(H3,55,60,61,65);6-7,9-13,16-17,20,22,31H,2-5H2,1H3,(H,33,34)(H,35,44)(H2,23,24,25)(H,27,28,32);5*6-7,9-13,16-17,20,22,31H,2-5H2,1H3,(H,33,43)(H,34,44)(H2,23,24,25)(H,27,28,32);6*1H4/t36-,37-,40-,41+,42-,43-,44+,49-,53-,79?,80-;9-,10+,11-,12-,13-,16?,17-,20?,22-,43?;5*9-,10+,11-,12-,13-,16?,17-,20?,22-,41?,42?;;;;;;/m1111111....../s1
InChIKeyGKMXHTSMMSPSHN-HWZQHBPCSA-N
XLogP9.74
TPSA1771.62 Ų
H-Bond Donors34
H-Bond Acceptors133
Rotatable Bonds31
Heavy Atoms357
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005579.23
LogP ≤ 59.74
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 10133

Analyze [4-[[(1R,6S,8S,9R,10S,11R,13R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate;tetrakis(9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one);9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;methane with MolForge

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Related Compounds

[4-[[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate
CID 157386225
[4-[[(1R,8S,9R,10S,11R,13R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,10-dihydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl]phenyl] 4-methylbenzoate
CID 174139917
[4-[[(1R,8S,9R,10S,11R,13S,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,10-dihydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl]phenyl] 4-methylbenzoate
CID 174139918
[4-[[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-amino-4,5-dihydropurin-9-yl)-3,10-dihydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl]phenyl] 4-methylbenzoate
CID 157386224
[(1R,3R,8S,9R,10S,11R,13S,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl 2,2-dimethylpropanoate
CID 174140778
2-amino-9-[(1R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10,13-dihydroxy-3-iodo-19-methoxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one
CID 174140107
[(1R,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-13-(2,2-dimethylpropanoyloxymethylsulfanyl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 174139881
2-amino-9-[(6R,7R,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-7-fluoro-4,13,16-trihydroxy-13-oxo-4-sulfanylidene-3,5,9,12,14-pentaoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one
CID 155643342
[(1R,3R,6S,8S,9R,10S,11R,13R,16R,18R,19R)-9-(6-aminopurin-9-yl)-3-ethoxy-10-hydroxy-19-methoxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl 2,2-dimethylpropanoate
CID 158481644
[(1R,6S,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-3-(propan-2-yloxycarbonyloxymethoxy)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-13-yl]sulfanylmethyl propan-2-yl carbonate
CID 158858553
2-amino-9-[(1R,8S,9R,10S,11S,16R,18R,19R)-9-(6-aminopurin-9-yl)-3,13-dihydroxy-19-methoxy-10-methyl-13-sulfanyl-3-sulfanylidene-2,4,12,14,17-pentaoxa-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one
CID 174139936
[4-[[(1R,3R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(2-azidoethoxy)benzoate
CID 170936614

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,6S,8S,9R,10S,11R,13R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate;tetrakis(9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one);9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;methane?
The IUPAC name of [4-[[(1R,6S,8S,9R,10S,11R,13R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate;tetrakis(9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one);9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;methane (CID 158283685) is [4-[[(1R,6S,8S,9R,10S,11R,13R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate;tetrakis(9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one);9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;methane.
What is the SMILES notation for [4-[[(1R,6S,8S,9R,10S,11R,13R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate;tetrakis(9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one);9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;methane?
The canonical SMILES for [4-[[(1R,6S,8S,9R,10S,11R,13R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate;tetrakis(9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one);9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;methane is C.C.C.C.C.C.CC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](c5snc6c(N)ncnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3CO)C(=O)N1.CC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5snc6c(N)ncnc56)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3CO)C(=O)N1.CC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5snc6c(N)ncnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3CO)C(=O)N1.CC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5snc6c(N)ncnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3CO)C(=O)N1.CC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5snc6c(N)ncnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3CO)C(=O)N1.CC1=NC2C(N=CN2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](c5snc6c(N)ncnc56)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3CO)C(=O)N1.CO[C@H]1[C@H]2OP(=O)(OCc3ccc(OC(=O)c4ccc(C)cc4)cc3)OC[C@]34C[C@@H]3[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]4O[P@](=O)(SCc3ccc(OC(=O)c4ccc(C)cc4)cc3)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [4-[[(1R,6S,8S,9R,10S,11R,13R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate;tetrakis(9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one);9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;methane?
The InChIKey is GKMXHTSMMSPSHN-HWZQHBPCSA-N. The full InChI is InChI=1S/C53H52N10O15P2S.C22H28N8O11P2S2.5C22H28N8O10P2S3.6CH4/c1-28-4-12-32(13-5-28)50(66)74-34-16-8-30(9-17-34)21-71-79(68)73-24-53-20-36(53)40(62-26-58-38-45(54)56-25-57-46(38)62)41(64)44(53)78-80(69,81-23-31-10-18-35(19-11-31)75-51(67)33-14-6-29(2)7-15-33)72-22-37-42(70-3)43(77-79)49(76-37)63-27-59-39-47(63)60-52(55)61-48(39)65;1-8-27-20-16(21(32)28-8)26-7-30(20)22-17-9(3-31)12(39-22)4-37-43(35,44)40-10-2-11(38-13(10)5-36-42(33,34)41-17)18-14-15(29-45-18)19(23)25-6-24-14;5*1-8-27-20-16(21(32)28-8)26-7-30(20)22-17-9(3-31)12(38-22)4-35-41(33,43)39-10-2-11(37-13(10)5-36-42(34,44)40-17)18-14-15(29-45-18)19(23)25-6-24-14;;;;;;/h4-19,25-27,36-37,40-44,49,64H,20-24H2,1-3H3,(H2,54,56,57)(H3,55,60,61,65);6-7,9-13,16-17,20,22,31H,2-5H2,1H3,(H,33,34)(H,35,44)(H2,23,24,25)(H,27,28,32);5*6-7,9-13,16-17,20,22,31H,2-5H2,1H3,(H,33,43)(H,34,44)(H2,23,24,25)(H,27,28,32);6*1H4/t36-,37-,40-,41+,42-,43-,44+,49-,53-,79?,80-;9-,10+,11-,12-,13-,16?,17-,20?,22-,43?;5*9-,10+,11-,12-,13-,16?,17-,20?,22-,41?,42?;;;;;;/m1111111....../s1.
What are the key properties of [4-[[(1R,6S,8S,9R,10S,11R,13R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate;tetrakis(9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one);9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;methane?
[4-[[(1R,6S,8S,9R,10S,11R,13R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate;tetrakis(9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one);9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;methane has a molecular weight of 5579.23 g/mol, XLogP of 9.74, 31 rotatable bonds, 34 hydrogen bond donors, and 133 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,6S,8S,9R,10S,11R,13R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate;tetrakis(9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one);9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;9-[(1R,6R,8R,10S,15S,17R,18R)-8-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-4,5-dihydro-1H-purin-6-one;methane is sourced from PubChem (CID 158283685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).