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

C59H79N13O36P6S6-6 — CID 172512725

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

1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[3-hydroxypropoxy(oxido)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 172512725) has the molecular formula C59H79N13O36P6S6-6 and a molecular weight of 1924.58 g/mol. Its IUPAC name is 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[3-hydroxypropoxy(oxido)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]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-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[3-hydroxypropoxy(oxido)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 172512725
• Molecular Formula: C59H79N13O36P6S6-6
• Molecular Weight: 1924.58 g/mol
• Exact Mass: 1923.15
• IUPAC Name: 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[3-hydroxypropoxy(oxido)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: CO[C@H]1C(OP([O-])(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](OC)C2OP([O-])(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](OC)C2OP([O-])(=S)OCCCO)[C@@H](COP(=O)([S-])OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP([O-])(=S)OC2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP([O-])(=S)OC(C)C)O[C@H]1n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C59H85N13O36P6S6/c1-25(2)103-110(84,116)93-19-33-31(14-38(99-33)72-24-61-39-46(72)62-55(60)63-51(39)78)105-111(85,117)94-20-32-30(13-37(98-32)68-15-26(3)47(74)64-56(68)79)104-112(86,118)95-21-34-41(44(90-8)53(100-34)70-17-28(5)49(76)66-58(70)81)107-114(88,120)97-23-36-42(45(91-9)54(102-36)71-18-29(6)50(77)67-59(71)82)108-113(87,119)96-22-35-40(106-109(83,115)92-12-10-11-73)43(89-7)52(101-35)69-16-27(4)48(75)65-57(69)80/h15-18,24-25,30-38,40-45,52-54,73H,10-14,19-23H2,1-9H3,(H,83,115)(H,84,116)(H,85,117)(H,86,118)(H,87,119)(H,88,120)(H,64,74,79)(H,65,75,80)(H,66,76,81)(H,67,77,82)(H3,60,62,63,78)/p-6/t30?,31?,32-,33-,34-,35-,36-,37-,38-,40?,41?,42?,43+,44+,45+,52-,53-,54-,109?,110?,111?,112?,113?,114?/m1/s1
• InChIKey: CJTQXYPVRWZZFP-CZUIPTQOSA-H
• XLogP: -4.14
• TPSA: 646.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 50
• Rotatable Bonds: 39
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1924.58
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[3-hydroxypropoxy(oxido)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]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-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[3-hydroxypropoxy(oxido)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 172512725) is 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[3-hydroxypropoxy(oxido)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]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-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[3-hydroxypropoxy(oxido)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]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-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[3-hydroxypropoxy(oxido)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is CO[C@H]1C(OP([O-])(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](OC)C2OP([O-])(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](OC)C2OP([O-])(=S)OCCCO)[C@@H](COP(=O)([S-])OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP([O-])(=S)OC2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP([O-])(=S)OC(C)C)O[C@H]1n1cc(C)c(=O)[nH]c1=O.

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

The InChIKey is CJTQXYPVRWZZFP-CZUIPTQOSA-H. The full InChI is InChI=1S/C59H85N13O36P6S6/c1-25(2)103-110(84,116)93-19-33-31(14-38(99-33)72-24-61-39-46(72)62-55(60)63-51(39)78)105-111(85,117)94-20-32-30(13-37(98-32)68-15-26(3)47(74)64-56(68)79)104-112(86,118)95-21-34-41(44(90-8)53(100-34)70-17-28(5)49(76)66-58(70)81)107-114(88,120)97-23-36-42(45(91-9)54(102-36)71-18-29(6)50(77)67-59(71)82)108-113(87,119)96-22-35-40(106-109(83,115)92-12-10-11-73)43(89-7)52(101-35)69-16-27(4)48(75)65-57(69)80/h15-18,24-25,30-38,40-45,52-54,73H,10-14,19-23H2,1-9H3,(H,83,115)(H,84,116)(H,85,117)(H,86,118)(H,87,119)(H,88,120)(H,64,74,79)(H,65,75,80)(H,66,76,81)(H,67,77,82)(H3,60,62,63,78)/p-6/t30?,31?,32-,33-,34-,35-,36-,37-,38-,40?,41?,42?,43+,44+,45+,52-,53-,54-,109?,110?,111?,112?,113?,114?/m1/s1.

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

1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[3-hydroxypropoxy(oxido)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1924.58 g/mol, XLogP of -4.14, 39 rotatable bonds, 7 hydrogen bond donors, and 50 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-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[3-hydroxypropoxy(oxido)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 172512725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).