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

C114H129N41O62P10S8 — CID 163516312

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

5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12-dihydroxy-18-methoxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one;8-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one;7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[2,3-d]pyrimidin-4-one;3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[3,4-d]pyrimidin-4-one;3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 163516312) has the molecular formula C114H129N41O62P10S8 and a molecular weight of 3631.79 g/mol. Its IUPAC name is 5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12-dihydroxy-18-methoxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one;8-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one;7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[2,3-d]pyrimidin-4-one;3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[3,4-d]pyrimidin-4-one;3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12-dihydroxy-18-methoxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one;8-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one;7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[2,3-d]pyrimidin-4-one;3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[3,4-d]pyrimidin-4-one;3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 163516312
• Molecular Formula: C114H129N41O62P10S8
• Molecular Weight: 3631.79 g/mol
• Exact Mass: 3629.33
• IUPAC Name: 5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12-dihydroxy-18-methoxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one;8-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one;7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[2,3-d]pyrimidin-4-one;3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[3,4-d]pyrimidin-4-one;3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[2,3-d]pyrimidin-4-one
• SMILES: CO[C@H]1[C@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5cccc(N)c5c4=O)[C@H](O)[C@@H]3OP(O)(=S)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.CO[C@H]1[C@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5ncccc5c4=O)[C@H](O)[C@@H]3OP(O)(=S)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.Nc1ccc2c(=O)n([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3O)O[C@H]5n3cnc4c(=O)[nH]c(N)nc43)cnc2n1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)cccc6c5=O)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5cnc6cnccc6c5=O)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C24H28N8O12P2S2.2C23H26N8O12P2S2.C22H25N9O14P2.C22H24N8O12P2S2/c1-38-17-12-6-40-45(36,47)43-16-11(41-22(15(16)33)32-7-27-10-4-2-3-9(25)13(10)21(32)35)5-39-46(37,48)44-18(17)23(42-12)31-8-28-14-19(31)29-24(26)30-20(14)34;1-37-15-11-6-39-44(35,46)42-14-10(40-21(13(14)32)31-8-27-17-9(20(31)34)3-2-4-25-17)5-38-45(36,47)43-16(15)22(41-11)30-7-26-12-18(30)28-23(24)29-19(12)33;24-9-3-1-2-8-12(9)26-7-31(20(8)35)21-15(33)16-11(41-21)5-39-45(37,47)43-17-14(32)10(4-38-44(36,46)42-16)40-22(17)30-6-27-13-18(30)28-23(25)29-19(13)34;23-10-2-1-7-16(27-10)26-6-31(19(7)35)20-13(33)14-9(43-20)4-41-47(38,39)45-15-12(32)8(3-40-46(36,37)44-14)42-21(15)30-5-25-11-17(30)28-22(24)29-18(11)34;23-22-27-17-12(18(33)28-22)26-7-29(17)21-16-13(31)10(39-21)4-37-43(35,45)41-15-11(5-38-44(36,46)42-16)40-20(14(15)32)30-6-25-9-3-24-2-1-8(9)19(30)34/h2-4,7-8,11-12,15-18,22-23,33H,5-6,25H2,1H3,(H,36,47)(H,37,48)(H3,26,29,30,34);2-4,7-8,10-11,13-16,21-22,32H,5-6H2,1H3,(H,35,46)(H,36,47)(H3,24,28,29,33);1-3,6-7,10-11,14-17,21-22,32-33H,4-5,24H2,(H,36,46)(H,37,47)(H3,25,28,29,34);1-2,5-6,8-9,12-15,20-21,32-33H,3-4H2,(H2,23,27)(H,36,37)(H,38,39)(H3,24,28,29,34);1-3,6-7,10-11,13-16,20-21,31-32H,4-5H2,(H,35,45)(H,36,46)(H3,23,27,28,33)/t11-,12-,15-,16-,17-,18-,22-,23-,45?,46?;10-,11-,13-,14-,15-,16-,21-,22-,44?,45?;10-,11-,14-,15-,16-,17-,21-,22-,44?,45?;8-,9-,12-,13-,14-,15-,20-,21-;10-,11-,13-,14-,15-,16-,20-,21-,43?,44?/m11111/s1
• InChIKey: DHBHOIHOFWZTLY-HYIDPWICSA-N
• XLogP: -6.78
• TPSA: 1429.61 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 96
• Rotatable Bonds: 12
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3631.79
LogP ≤ 5	-6.78
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	96

Frequently Asked Questions

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

The IUPAC name of 5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12-dihydroxy-18-methoxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one;8-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one;7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[2,3-d]pyrimidin-4-one;3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[3,4-d]pyrimidin-4-one;3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[2,3-d]pyrimidin-4-one (CID 163516312) is 5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12-dihydroxy-18-methoxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one;8-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one;7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[2,3-d]pyrimidin-4-one;3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[3,4-d]pyrimidin-4-one;3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12-dihydroxy-18-methoxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one;8-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one;7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[2,3-d]pyrimidin-4-one;3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[3,4-d]pyrimidin-4-one;3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[2,3-d]pyrimidin-4-one is CO[C@H]1[C@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5cccc(N)c5c4=O)[C@H](O)[C@@H]3OP(O)(=S)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.CO[C@H]1[C@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5ncccc5c4=O)[C@H](O)[C@@H]3OP(O)(=S)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.Nc1ccc2c(=O)n([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3O)O[C@H]5n3cnc4c(=O)[nH]c(N)nc43)cnc2n1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)cccc6c5=O)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5cnc6cnccc6c5=O)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

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

The InChIKey is DHBHOIHOFWZTLY-HYIDPWICSA-N. The full InChI is InChI=1S/C24H28N8O12P2S2.2C23H26N8O12P2S2.C22H25N9O14P2.C22H24N8O12P2S2/c1-38-17-12-6-40-45(36,47)43-16-11(41-22(15(16)33)32-7-27-10-4-2-3-9(25)13(10)21(32)35)5-39-46(37,48)44-18(17)23(42-12)31-8-28-14-19(31)29-24(26)30-20(14)34;1-37-15-11-6-39-44(35,46)42-14-10(40-21(13(14)32)31-8-27-17-9(20(31)34)3-2-4-25-17)5-38-45(36,47)43-16(15)22(41-11)30-7-26-12-18(30)28-23(24)29-19(12)33;24-9-3-1-2-8-12(9)26-7-31(20(8)35)21-15(33)16-11(41-21)5-39-45(37,47)43-17-14(32)10(4-38-44(36,46)42-16)40-22(17)30-6-27-13-18(30)28-23(25)29-19(13)34;23-10-2-1-7-16(27-10)26-6-31(19(7)35)20-13(33)14-9(43-20)4-41-47(38,39)45-15-12(32)8(3-40-46(36,37)44-14)42-21(15)30-5-25-11-17(30)28-22(24)29-18(11)34;23-22-27-17-12(18(33)28-22)26-7-29(17)21-16-13(31)10(39-21)4-37-43(35,45)41-15-11(5-38-44(36,46)42-16)40-20(14(15)32)30-6-25-9-3-24-2-1-8(9)19(30)34/h2-4,7-8,11-12,15-18,22-23,33H,5-6,25H2,1H3,(H,36,47)(H,37,48)(H3,26,29,30,34);2-4,7-8,10-11,13-16,21-22,32H,5-6H2,1H3,(H,35,46)(H,36,47)(H3,24,28,29,33);1-3,6-7,10-11,14-17,21-22,32-33H,4-5,24H2,(H,36,46)(H,37,47)(H3,25,28,29,34);1-2,5-6,8-9,12-15,20-21,32-33H,3-4H2,(H2,23,27)(H,36,37)(H,38,39)(H3,24,28,29,34);1-3,6-7,10-11,13-16,20-21,31-32H,4-5H2,(H,35,45)(H,36,46)(H3,23,27,28,33)/t11-,12-,15-,16-,17-,18-,22-,23-,45?,46?;10-,11-,13-,14-,15-,16-,21-,22-,44?,45?;10-,11-,14-,15-,16-,17-,21-,22-,44?,45?;8-,9-,12-,13-,14-,15-,20-,21-;10-,11-,13-,14-,15-,16-,20-,21-,43?,44?/m11111/s1.

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

5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12-dihydroxy-18-methoxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one;8-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one;7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[2,3-d]pyrimidin-4-one;3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[3,4-d]pyrimidin-4-one;3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 3631.79 g/mol, XLogP of -6.78, 12 rotatable bonds, 31 hydrogen bond donors, and 96 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,12-dihydroxy-18-methoxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one;8-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one;7-amino-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[2,3-d]pyrimidin-4-one;3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[3,4-d]pyrimidin-4-one;3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 163516312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).