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

C62H76N18O33P6S6-6 — CID 140914098

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

1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 140914098) has the molecular formula C62H76N18O33P6S6-6 and a molecular weight of 1979.63 g/mol. Its IUPAC name is 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 140914098
• Molecular Formula: C62H76N18O33P6S6-6
• Molecular Weight: 1979.63 g/mol
• Exact Mass: 1978.16
• IUPAC Name: 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP([O-])(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(=O)([S-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP([O-])(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP([O-])(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1OP([O-])(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP([O-])(=S)OC
• InChI: InChI=1S/C62H82N18O33P6S6/c1-7-30-31(8-46(102-30)79-24-67-48-50(63)65-23-66-51(48)79)109-115(91,121)97-19-38-33(10-43(104-38)76-15-27(3)54(82)72-60(76)87)110-116(92,122)99-20-39-34(11-44(105-39)77-16-28(4)55(83)73-61(77)88)111-117(93,123)100-21-40-35(12-45(106-40)78-17-29(5)56(84)74-62(78)89)112-118(94,124)101-22-41-36(13-47(107-41)80-25-68-49-52(80)69-58(64)70-57(49)85)113-119(95,125)98-18-37-32(108-114(90,120)96-6)9-42(103-37)75-14-26(2)53(81)71-59(75)86/h14-17,23-25,30-47H,7-13,18-22H2,1-6H3,(H,90,120)(H,91,121)(H,92,122)(H,93,123)(H,94,124)(H,95,125)(H2,63,65,66)(H,71,81,86)(H,72,82,87)(H,73,83,88)(H,74,84,89)(H3,64,69,70,85)/p-6/t30-,31?,32?,33?,34?,35?,36?,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,114?,115?,116?,117?,118?,119?/m1/s1
• InChIKey: SHDSFJVVIBSTMF-KQWNHQEPSA-H
• XLogP: -2.69
• TPSA: 677.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 52
• Rotatable Bonds: 35
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1979.63
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	7
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,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 140914098) is 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP([O-])(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(=O)([S-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP([O-])(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP([O-])(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1OP([O-])(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP([O-])(=S)OC.

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

The InChIKey is SHDSFJVVIBSTMF-KQWNHQEPSA-H. The full InChI is InChI=1S/C62H82N18O33P6S6/c1-7-30-31(8-46(102-30)79-24-67-48-50(63)65-23-66-51(48)79)109-115(91,121)97-19-38-33(10-43(104-38)76-15-27(3)54(82)72-60(76)87)110-116(92,122)99-20-39-34(11-44(105-39)77-16-28(4)55(83)73-61(77)88)111-117(93,123)100-21-40-35(12-45(106-40)78-17-29(5)56(84)74-62(78)89)112-118(94,124)101-22-41-36(13-47(107-41)80-25-68-49-52(80)69-58(64)70-57(49)85)113-119(95,125)98-18-37-32(108-114(90,120)96-6)9-42(103-37)75-14-26(2)53(81)71-59(75)86/h14-17,23-25,30-47H,7-13,18-22H2,1-6H3,(H,90,120)(H,91,121)(H,92,122)(H,93,123)(H,94,124)(H,95,125)(H2,63,65,66)(H,71,81,86)(H,72,82,87)(H,73,83,88)(H,74,84,89)(H3,64,69,70,85)/p-6/t30-,31?,32?,33?,34?,35?,36?,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,114?,115?,116?,117?,118?,119?/m1/s1.

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

1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1979.63 g/mol, XLogP of -2.69, 35 rotatable bonds, 7 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 140914098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).