2-amino-9-[(1R,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one

C57H73N21O24P4S4 — CID 153489646

About 2-amino-9-[(1R,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one

2-amino-9-[(1R,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one (PubChem CID 153489646) has the molecular formula C57H73N21O24P4S4 and a molecular weight of 1688.50 g/mol. Its IUPAC name is 2-amino-9-[(1R,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
• PubChem CID: 153489646
• Molecular Formula: C57H73N21O24P4S4
• Molecular Weight: 1688.50 g/mol
• Exact Mass: 1687.30
• IUPAC Name: 2-amino-9-[(1R,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
• SMILES: CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1OP(O)(=S)OC[C@]12O[C@@H](n3cc(C)c(N)nc3=O)C(O[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3cnc4c(N)ncnc43)C(O[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O[C@H]1C)[C@H]2O
• InChI: InChI=1S/C57H73N21O24P4S4/c1-7-26-27(8-31(94-26)76-18-67-32-43(60)63-16-65-45(32)76)99-103(83,107)87-12-29-28(9-30(95-29)74-10-21(2)41(58)70-53(74)81)100-104(84,108)89-14-56-24(5)92-36(50(97-56)75-11-22(3)42(59)71-54(75)82)39(56)101-106(86,110)90-15-57-25(6)93-37(51(98-57)77-19-68-33-44(61)64-17-66-46(33)77)40(57)102-105(85,109)88-13-55-23(4)91-35(38(55)79)49(96-55)78-20-69-34-47(78)72-52(62)73-48(34)80/h10-11,16-20,23-31,35-40,49-51,79H,7-9,12-15H2,1-6H3,(H,83,107)(H,84,108)(H,85,109)(H,86,110)(H2,58,70,81)(H2,59,71,82)(H2,60,63,65)(H2,61,64,66)(H3,62,72,73,80)/t23-,24-,25-,26+,27+,28+,29+,30+,31+,35?,36?,37?,38+,39+,40+,49+,50+,51+,55-,56-,57-,103?,104?,105?,106?/m0/s1
• InChIKey: ZOLXKMKWMOENFX-JIJWHMLVSA-N
• XLogP: -0.17
• TPSA: 599.48 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 44
• Rotatable Bonds: 26
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1688.50
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one (CID 153489646) is 2-amino-9-[(1R,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one is CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1OP(O)(=S)OC[C@]12O[C@@H](n3cc(C)c(N)nc3=O)C(O[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3cnc4c(N)ncnc43)C(O[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O[C@H]1C)[C@H]2O.

What is the InChIKey of 2-amino-9-[(1R,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?

The InChIKey is ZOLXKMKWMOENFX-JIJWHMLVSA-N. The full InChI is InChI=1S/C57H73N21O24P4S4/c1-7-26-27(8-31(94-26)76-18-67-32-43(60)63-16-65-45(32)76)99-103(83,107)87-12-29-28(9-30(95-29)74-10-21(2)41(58)70-53(74)81)100-104(84,108)89-14-56-24(5)92-36(50(97-56)75-11-22(3)42(59)71-54(75)82)39(56)101-106(86,110)90-15-57-25(6)93-37(51(98-57)77-19-68-33-44(61)64-17-66-46(33)77)40(57)102-105(85,109)88-13-55-23(4)91-35(38(55)79)49(96-55)78-20-69-34-47(78)72-52(62)73-48(34)80/h10-11,16-20,23-31,35-40,49-51,79H,7-9,12-15H2,1-6H3,(H,83,107)(H,84,108)(H,85,109)(H,86,110)(H2,58,70,81)(H2,59,71,82)(H2,60,63,65)(H2,61,64,66)(H3,62,72,73,80)/t23-,24-,25-,26+,27+,28+,29+,30+,31+,35?,36?,37?,38+,39+,40+,49+,50+,51+,55-,56-,57-,103?,104?,105?,106?/m0/s1.

What are the key properties of 2-amino-9-[(1R,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?

2-amino-9-[(1R,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one has a molecular weight of 1688.50 g/mol, XLogP of -0.17, 26 rotatable bonds, 11 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-1-[[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one is sourced from PubChem (CID 153489646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).