[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate

C66H90N16O46P6S2 — CID 170689409

About [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate

[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate (PubChem CID 170689409) has the molecular formula C66H90N16O46P6S2 and a molecular weight of 2093.49 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate
• PubChem CID: 170689409
• Molecular Formula: C66H90N16O46P6S2
• Molecular Weight: 2093.49 g/mol
• Exact Mass: 2092.31
• IUPAC Name: [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate
• SMILES: CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)C1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)C1OP(O)(=S)O[C@H]1CCO[C@H]1CO
• InChI: InChI=1S/C66H90N16O46P6S2/c1-7-27-43(48(105-2)56(116-27)78-15-9-36(84)71-63(78)91)124-130(97,98)113-23-32-45(50(107-4)60(121-32)82-26-69-40-53(82)75-61(68)76-54(40)89)126-131(99,100)111-21-30-42(41(88)55(117-30)77-14-8-35(67)70-62(77)90)123-129(95,96)112-22-31-44(49(106-3)57(118-31)79-16-10-37(85)72-64(79)92)125-132(101,102)114-24-33-46(51(108-5)58(119-33)80-17-11-38(86)73-65(80)93)127-133(103,135)115-25-34-47(128-134(104,136)122-28-13-19-110-29(28)20-83)52(109-6)59(120-34)81-18-12-39(87)74-66(81)94/h8-12,14-18,26-34,41-52,55-60,83,88H,7,13,19-25H2,1-6H3,(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,135)(H,104,136)(H2,67,70,90)(H,71,84,91)(H,72,85,92)(H,73,86,93)(H,74,87,94)(H3,68,75,76,89)/t27-,28+,29+,30-,31-,32-,33-,34-,41+,42?,43?,44?,45?,46?,47?,48+,49+,50+,51+,52+,55-,56-,57-,58-,59-,60-,133?,134?/m1/s1
• InChIKey: LCAXWFLMSLLKPV-GFKDBISDSA-N
• XLogP: -5.63
• TPSA: 821.58 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 53
• Rotatable Bonds: 42
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2093.49
LogP ≤ 5	-5.63
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate (CID 170689409) is [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate is CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)C1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)C1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)C1OP(O)(=S)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)C1OP(O)(=S)O[C@H]1CCO[C@H]1CO.

What is the InChIKey of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate?

The InChIKey is LCAXWFLMSLLKPV-GFKDBISDSA-N. The full InChI is InChI=1S/C66H90N16O46P6S2/c1-7-27-43(48(105-2)56(116-27)78-15-9-36(84)71-63(78)91)124-130(97,98)113-23-32-45(50(107-4)60(121-32)82-26-69-40-53(82)75-61(68)76-54(40)89)126-131(99,100)111-21-30-42(41(88)55(117-30)77-14-8-35(67)70-62(77)90)123-129(95,96)112-22-31-44(49(106-3)57(118-31)79-16-10-37(85)72-64(79)92)125-132(101,102)114-24-33-46(51(108-5)58(119-33)80-17-11-38(86)73-65(80)93)127-133(103,135)115-25-34-47(128-134(104,136)122-28-13-19-110-29(28)20-83)52(109-6)59(120-34)81-18-12-39(87)74-66(81)94/h8-12,14-18,26-34,41-52,55-60,83,88H,7,13,19-25H2,1-6H3,(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,135)(H,104,136)(H2,67,70,90)(H,71,84,91)(H,72,85,92)(H,73,86,93)(H,74,87,94)(H3,68,75,76,89)/t27-,28+,29+,30-,31-,32-,33-,34-,41+,42?,43?,44?,45?,46?,47?,48+,49+,50+,51+,52+,55-,56-,57-,58-,59-,60-,133?,134?/m1/s1.

What are the key properties of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate?

[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate has a molecular weight of 2093.49 g/mol, XLogP of -5.63, 42 rotatable bonds, 15 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 170689409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).