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

C55H71N17O26P5S6-5 — CID 166039931

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

1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 166039931) has the molecular formula C55H71N17O26P5S6-5 and a molecular weight of 1733.54 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 166039931
• Molecular Formula: C55H71N17O26P5S6-5
• Molecular Weight: 1733.54 g/mol
• Exact Mass: 1732.18
• IUPAC Name: 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@@H](OP([O-])(=S)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@H]3C(C)C)[C@@H](COP(=O)([S-])O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=S)([S-])O[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP([O-])(=S)O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP([O-])(=S)OC(C)C)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C55H76N17O26P5S6/c1-23(2)27-9-38(68-8-7-37(56)61-53(68)77)89-32(27)16-84-100(81,105)95-28-10-39(69-14-25(5)47(73)66-54(69)78)90-33(28)18-86-101(82,106)97-30-12-42(72-22-60-44-46(72)63-52(58)65-50(44)76)93-36(30)20-88-103(108,109)98-31-13-40(70-15-26(6)48(74)67-55(70)79)91-35(31)19-87-102(83,107)96-29-11-41(92-34(29)17-85-99(80,104)94-24(3)4)71-21-59-43-45(71)62-51(57)64-49(43)75/h7-8,14-15,21-24,27-36,38-42H,9-13,16-20H2,1-6H3,(H,80,104)(H,81,105)(H,82,106)(H,83,107)(H,108,109)(H2,56,61,77)(H,66,73,78)(H,67,74,79)(H3,57,62,64,75)(H3,58,63,65,76)/p-5/t27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,38+,39+,40+,41+,42+,99?,100?,101?,102?/m0/s1
• InChIKey: MEIPEOAOPDDUMV-JRJMSJTCSA-I
• XLogP: -0.09
• TPSA: 574.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 45
• Rotatable Bonds: 31
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1733.54
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	45

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

The IUPAC name of 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 166039931) is 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@@H](OP([O-])(=S)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@H]3C(C)C)[C@@H](COP(=O)([S-])O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=S)([S-])O[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP([O-])(=S)O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP([O-])(=S)OC(C)C)O2)c(=O)[nH]c1=O.

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

The InChIKey is MEIPEOAOPDDUMV-JRJMSJTCSA-I. The full InChI is InChI=1S/C55H76N17O26P5S6/c1-23(2)27-9-38(68-8-7-37(56)61-53(68)77)89-32(27)16-84-100(81,105)95-28-10-39(69-14-25(5)47(73)66-54(69)78)90-33(28)18-86-101(82,106)97-30-12-42(72-22-60-44-46(72)63-52(58)65-50(44)76)93-36(30)20-88-103(108,109)98-31-13-40(70-15-26(6)48(74)67-55(70)79)91-35(31)19-87-102(83,107)96-29-11-41(92-34(29)17-85-99(80,104)94-24(3)4)71-21-59-43-45(71)62-51(57)64-49(43)75/h7-8,14-15,21-24,27-36,38-42H,9-13,16-20H2,1-6H3,(H,80,104)(H,81,105)(H,82,106)(H,83,107)(H,108,109)(H2,56,61,77)(H,66,73,78)(H,67,74,79)(H3,57,62,64,75)(H3,58,63,65,76)/p-5/t27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,38+,39+,40+,41+,42+,99?,100?,101?,102?/m0/s1.

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

1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1733.54 g/mol, XLogP of -0.09, 31 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 166039931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).