tetrakis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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)

C174H186F16N70O76P16S16 — CID 158386835

IUPACtetrakis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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)
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](n5ccc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](n5ccc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3(F)F)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3(F)F)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3(F)F)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3(F)F)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1
InChIInChI=1S/4C22H23F2N9O10P2S2.2C22H25FN8O9P2S2.2C21H22F3N9O9P2S2/c4*23-22(24)9-3-38-44(35,46)42-13-12-18(32-6-28-10-8(25)1-2-27-15(10)32)41-21(13,4-37-12)5-39-45(36,47)43-14(22)19(40-9)33-7-29-11-16(33)30-20(26)31-17(11)34;2*23-15-13-7-36-41(33,43)39-11-5-14(30-4-2-9-10(24)1-3-26-18(9)30)37-12(11)6-35-42(34,44)40-17(15)21(38-13)31-8-27-16-19(31)28-22(25)29-20(16)32;2*22-10-13-8(39-18(10)32-5-28-11-7(25)1-2-27-15(11)32)3-37-44(36,46)42-14-19(33-6-29-12-16(33)30-20(26)31-17(12)34)40-9(21(14,23)24)4-38-43(35,45)41-13/h4*1-2,6-7,9,12-14,18-19H,3-5H2,(H2,25,27)(H,35,46)(H,36,47)(H3,26,30,31,34);2*1-4,8,11-15,17,21H,5-7H2,(H2,24,26)(H,33,43)(H,34,44)(H3,25,28,29,32);2*1-2,5-6,8-10,13-14,18-19H,3-4H2,(H2,25,27)(H,35,45)(H,36,46)(H3,26,30,31,34)/t4*9-,12-,13+,14+,18-,19-,21-,44?,45?;2*11-,12+,13+,14+,15+,17+,21+,41?,42?;2*8-,9-,10+,13-,14+,18-,19-,43?,44?/m11110011/s1
InChIKeyGWLWBWKKWCFKSU-MEVWOJJPSA-N
MW5786.44 g/mol
LogP4.43
Rot. Bonds16

About tetrakis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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)

tetrakis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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) (PubChem CID 158386835) has the molecular formula C174H186F16N70O76P16S16 and a molecular weight of 5786.44 g/mol. Its IUPAC name is tetrakis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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).

Molecular Properties

Compound Nametetrakis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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)
PubChem CID158386835
Molecular FormulaC174H186F16N70O76P16S16
Molecular Weight5786.44 g/mol
Exact Mass5782.39
IUPAC Nametetrakis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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)
SMILESNc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](n5ccc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](n5ccc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3(F)F)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3(F)F)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3(F)F)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3(F)F)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1
InChIInChI=1S/4C22H23F2N9O10P2S2.2C22H25FN8O9P2S2.2C21H22F3N9O9P2S2/c4*23-22(24)9-3-38-44(35,46)42-13-12-18(32-6-28-10-8(25)1-2-27-15(10)32)41-21(13,4-37-12)5-39-45(36,47)43-14(22)19(40-9)33-7-29-11-16(33)30-20(26)31-17(11)34;2*23-15-13-7-36-41(33,43)39-11-5-14(30-4-2-9-10(24)1-3-26-18(9)30)37-12(11)6-35-42(34,44)40-17(15)21(38-13)31-8-27-16-19(31)28-22(25)29-20(16)32;2*22-10-13-8(39-18(10)32-5-28-11-7(25)1-2-27-15(11)32)3-37-44(36,46)42-14-19(33-6-29-12-16(33)30-20(26)31-17(12)34)40-9(21(14,23)24)4-38-43(35,45)41-13/h4*1-2,6-7,9,12-14,18-19H,3-5H2,(H2,25,27)(H,35,46)(H,36,47)(H3,26,30,31,34);2*1-4,8,11-15,17,21H,5-7H2,(H2,24,26)(H,33,43)(H,34,44)(H3,25,28,29,32);2*1-2,5-6,8-10,13-14,18-19H,3-4H2,(H2,25,27)(H,35,45)(H,36,46)(H3,26,30,31,34)/t4*9-,12-,13+,14+,18-,19-,21-,44?,45?;2*11-,12+,13+,14+,15+,17+,21+,41?,42?;2*8-,9-,10+,13-,14+,18-,19-,43?,44?/m11110011/s1
InChIKeyGWLWBWKKWCFKSU-MEVWOJJPSA-N
XLogP4.43
TPSA1948.42 Ų
H-Bond Donors40
H-Bond Acceptors138
Rotatable Bonds16
Heavy Atoms368
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005786.44
LogP ≤ 54.43
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 10138

Analyze tetrakis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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)?
The IUPAC name of tetrakis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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) (CID 158386835) is tetrakis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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).
What is the SMILES notation for tetrakis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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)?
The canonical SMILES for tetrakis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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) is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](n5ccc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](n5ccc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ccnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3(F)F)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3(F)F)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3(F)F)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3(F)F)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2C3(F)F)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.
What is the InChIKey of tetrakis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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)?
The InChIKey is GWLWBWKKWCFKSU-MEVWOJJPSA-N. The full InChI is InChI=1S/4C22H23F2N9O10P2S2.2C22H25FN8O9P2S2.2C21H22F3N9O9P2S2/c4*23-22(24)9-3-38-44(35,46)42-13-12-18(32-6-28-10-8(25)1-2-27-15(10)32)41-21(13,4-37-12)5-39-45(36,47)43-14(22)19(40-9)33-7-29-11-16(33)30-20(26)31-17(11)34;2*23-15-13-7-36-41(33,43)39-11-5-14(30-4-2-9-10(24)1-3-26-18(9)30)37-12(11)6-35-42(34,44)40-17(15)21(38-13)31-8-27-16-19(31)28-22(25)29-20(16)32;2*22-10-13-8(39-18(10)32-5-28-11-7(25)1-2-27-15(11)32)3-37-44(36,46)42-14-19(33-6-29-12-16(33)30-20(26)31-17(12)34)40-9(21(14,23)24)4-38-43(35,45)41-13/h4*1-2,6-7,9,12-14,18-19H,3-5H2,(H2,25,27)(H,35,46)(H,36,47)(H3,26,30,31,34);2*1-4,8,11-15,17,21H,5-7H2,(H2,24,26)(H,33,43)(H,34,44)(H3,25,28,29,32);2*1-2,5-6,8-10,13-14,18-19H,3-4H2,(H2,25,27)(H,35,45)(H,36,46)(H3,26,30,31,34)/t4*9-,12-,13+,14+,18-,19-,21-,44?,45?;2*11-,12+,13+,14+,15+,17+,21+,41?,42?;2*8-,9-,10+,13-,14+,18-,19-,43?,44?/m11110011/s1.
What are the key properties of tetrakis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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)?
tetrakis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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) has a molecular weight of 5786.44 g/mol, XLogP of 4.43, 16 rotatable bonds, 40 hydrogen bond donors, and 138 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-amino-9-[(1R,6S,7R,9R,14S,15R,19R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20,20-difluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,9S,10R,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18,18-trifluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one);bis(2-amino-9-[(1S,6R,8R,10S,15R,17R,18R)-8-(4-aminopyrrolo[2,3-b]pyridin-1-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) is sourced from PubChem (CID 158386835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).