1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyridine-2,4-dione

C99H122N19O54P9S9 — CID 158482633

About 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyridine-2,4-dione

1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyridine-2,4-dione (PubChem CID 158482633) has the molecular formula C99H122N19O54P9S9 and a molecular weight of 3009.51 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyridine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyridine-2,4-dione
• PubChem CID: 158482633
• Molecular Formula: C99H122N19O54P9S9
• Molecular Weight: 3009.51 g/mol
• Exact Mass: 3007.25
• IUPAC Name: 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyridine-2,4-dione
• SMILES: CC1=CN([C@@H]2O[C@@]3(COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@H]4[C@H]6OC[C@]4(COP(O)(=S)O[C@H]4[C@H]7OC[C@]4(CO)O[C@H]7n4cnc7c(N)ncnc74)O[C@H]6N4C=C(C)C(=O)CC4=O)O[C@H]5N4C=C(C)C(=O)CC4=O)CO[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]2O[C@@H](N3C=C(C)C(=O)CC3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](N3C=C(C)C(=O)CC3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](N3C=C(C)C(=O)CC3=O)C[C@@H]2OP(O)(O)=S)C(=O)CC1=O
• InChI: InChI=1S/C99H122N19O54P9S9/c1-43-20-111(66(126)9-49(43)120)73-15-55(164-173(133,134)182)60(156-73)26-147-174(135,183)166-57-17-74(112-21-44(2)50(121)10-67(112)127)157-62(57)28-149-175(136,184)165-56-16-72(110-8-7-65(100)109-95(110)132)155-61(56)27-148-177(138,186)168-59-19-76(117-41-107-77-87(101)103-39-105-89(77)117)159-64(59)29-150-176(137,185)167-58-18-75(113-22-45(3)51(122)11-68(113)128)158-63(58)30-151-178(139,187)170-84-80-91(114-23-46(4)52(123)12-69(114)129)161-97(84,33-144-80)36-153-180(141,189)172-86-82-93(116-25-48(6)54(125)14-71(116)131)163-99(86,35-146-82)38-154-181(142,190)171-85-81-92(115-24-47(5)53(124)13-70(115)130)162-98(85,34-145-81)37-152-179(140,188)169-83-79-94(160-96(83,31-119)32-143-79)118-42-108-78-88(102)104-40-106-90(78)118/h7-8,20-25,39-42,55-64,72-76,79-86,91-94,119H,9-19,26-38H2,1-6H3,(H,135,183)(H,136,184)(H,137,185)(H,138,186)(H,139,187)(H,140,188)(H,141,189)(H,142,190)(H2,100,109,132)(H2,101,103,105)(H2,102,104,106)(H2,133,134,182)/t55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,72+,73+,74+,75+,76+,79+,80+,81+,82+,83-,84-,85-,86-,91+,92+,93+,94+,96-,97+,98+,99+,174?,175?,176?,177?,178?,179?,180?,181?/m0/s1
• InChIKey: MYUIJTUTJHGZAW-OHOULPKLSA-N
• XLogP: -0.50
• TPSA: 923.86 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 66
• Rotatable Bonds: 52
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3009.51
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	66

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyridine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyridine-2,4-dione (CID 158482633) is 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyridine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyridine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyridine-2,4-dione is CC1=CN([C@@H]2O[C@@]3(COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@H]4[C@H]6OC[C@]4(COP(O)(=S)O[C@H]4[C@H]7OC[C@]4(CO)O[C@H]7n4cnc7c(N)ncnc74)O[C@H]6N4C=C(C)C(=O)CC4=O)O[C@H]5N4C=C(C)C(=O)CC4=O)CO[C@@H]2[C@@H]3OP(O)(=S)OC[C@H]2O[C@@H](N3C=C(C)C(=O)CC3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](N3C=C(C)C(=O)CC3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](N3C=C(C)C(=O)CC3=O)C[C@@H]2OP(O)(O)=S)C(=O)CC1=O.

What is the InChIKey of 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyridine-2,4-dione?

The InChIKey is MYUIJTUTJHGZAW-OHOULPKLSA-N. The full InChI is InChI=1S/C99H122N19O54P9S9/c1-43-20-111(66(126)9-49(43)120)73-15-55(164-173(133,134)182)60(156-73)26-147-174(135,183)166-57-17-74(112-21-44(2)50(121)10-67(112)127)157-62(57)28-149-175(136,184)165-56-16-72(110-8-7-65(100)109-95(110)132)155-61(56)27-148-177(138,186)168-59-19-76(117-41-107-77-87(101)103-39-105-89(77)117)159-64(59)29-150-176(137,185)167-58-18-75(113-22-45(3)51(122)11-68(113)128)158-63(58)30-151-178(139,187)170-84-80-91(114-23-46(4)52(123)12-69(114)129)161-97(84,33-144-80)36-153-180(141,189)172-86-82-93(116-25-48(6)54(125)14-71(116)131)163-99(86,35-146-82)38-154-181(142,190)171-85-81-92(115-24-47(5)53(124)13-70(115)130)162-98(85,34-145-81)37-152-179(140,188)169-83-79-94(160-96(83,31-119)32-143-79)118-42-108-78-88(102)104-40-106-90(78)118/h7-8,20-25,39-42,55-64,72-76,79-86,91-94,119H,9-19,26-38H2,1-6H3,(H,135,183)(H,136,184)(H,137,185)(H,138,186)(H,139,187)(H,140,188)(H,141,189)(H,142,190)(H2,100,109,132)(H2,101,103,105)(H2,102,104,106)(H2,133,134,182)/t55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,72+,73+,74+,75+,76+,79+,80+,81+,82+,83-,84-,85-,86-,91+,92+,93+,94+,96-,97+,98+,99+,174?,175?,176?,177?,178?,179?,180?,181?/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyridine-2,4-dione?

1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyridine-2,4-dione has a molecular weight of 3009.51 g/mol, XLogP of -0.50, 52 rotatable bonds, 14 hydrogen bond donors, and 66 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1R,3R,4R,7S)-1-[[[(1S,3R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(5-methyl-2,4-dioxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-dihydroxyphosphinothioyloxyoxolan-2-yl]-5-methylpyridine-2,4-dione is sourced from PubChem (CID 158482633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).