1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

C62H76N18O32P6S6-6 — CID 171725039

About 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 171725039) has the molecular formula C62H76N18O32P6S6-6 and a molecular weight of 1963.63 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 171725039
• Molecular Formula: C62H76N18O32P6S6-6
• Molecular Weight: 1963.63 g/mol
• Exact Mass: 1962.17
• IUPAC Name: 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP([O-])(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(=O)([S-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP([O-])(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP([O-])(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP([O-])(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP([O-])(=S)OC
• InChI: InChI=1S/C62H82N18O32P6S6/c1-7-31-32(8-43(101-31)75-14-27(2)55(81)71-59(75)85)108-114(90,120)96-21-41-36(12-47(105-41)79-25-69-49-51(63)65-23-67-53(49)79)111-117(93,123)98-20-40-35(11-46(104-40)78-17-30(5)58(84)74-62(78)88)110-116(92,122)100-22-42-37(13-48(106-42)80-26-70-50-52(64)66-24-68-54(50)80)112-118(94,124)99-19-39-34(10-45(103-39)77-16-29(4)57(83)73-61(77)87)109-115(91,121)97-18-38-33(107-113(89,119)95-6)9-44(102-38)76-15-28(3)56(82)72-60(76)86/h14-17,23-26,31-48H,7-13,18-22H2,1-6H3,(H,89,119)(H,90,120)(H,91,121)(H,92,122)(H,93,123)(H,94,124)(H2,63,65,67)(H2,64,66,68)(H,71,81,85)(H,72,82,86)(H,73,83,87)(H,74,84,88)/p-6/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,113?,114?,115?,116?,117?,118?/m1/s1
• InChIKey: QHOOHQNTKMMPIT-PIBGBRFUSA-H
• XLogP: -1.98
• TPSA: 657.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 52
• Rotatable Bonds: 35
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1963.63
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 171725039) is 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP([O-])(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(=O)([S-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP([O-])(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP([O-])(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP([O-])(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP([O-])(=S)OC.

What is the InChIKey of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is QHOOHQNTKMMPIT-PIBGBRFUSA-H. The full InChI is InChI=1S/C62H82N18O32P6S6/c1-7-31-32(8-43(101-31)75-14-27(2)55(81)71-59(75)85)108-114(90,120)96-21-41-36(12-47(105-41)79-25-69-49-51(63)65-23-67-53(49)79)111-117(93,123)98-20-40-35(11-46(104-40)78-17-30(5)58(84)74-62(78)88)110-116(92,122)100-22-42-37(13-48(106-42)80-26-70-50-52(64)66-24-68-54(50)80)112-118(94,124)99-19-39-34(10-45(103-39)77-16-29(4)57(83)73-61(77)87)109-115(91,121)97-18-38-33(107-113(89,119)95-6)9-44(102-38)76-15-28(3)56(82)72-60(76)86/h14-17,23-26,31-48H,7-13,18-22H2,1-6H3,(H,89,119)(H,90,120)(H,91,121)(H,92,122)(H,93,123)(H,94,124)(H2,63,65,67)(H2,64,66,68)(H,71,81,85)(H,72,82,86)(H,73,83,87)(H,74,84,88)/p-6/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,113?,114?,115?,116?,117?,118?/m1/s1.

What are the key properties of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1963.63 g/mol, XLogP of -1.98, 35 rotatable bonds, 6 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 171725039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).