1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-dihydroxyphosphinothioyloxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C63H82N22O30P6S6 — CID 167675322

About 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-dihydroxyphosphinothioyloxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-dihydroxyphosphinothioyloxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 167675322) has the molecular formula C63H82N22O30P6S6 and a molecular weight of 2005.72 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-dihydroxyphosphinothioyloxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-dihydroxyphosphinothioyloxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 167675322
• Molecular Formula: C63H82N22O30P6S6
• Molecular Weight: 2005.72 g/mol
• Exact Mass: 2004.23
• IUPAC Name: 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-dihydroxyphosphinothioyloxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@@H](OP(O)(=S)OC[C@]34O[C@@H](n5cnc6c(N)ncnc65)C(C[C@H]3C)[C@H]4OP(O)(O)=S)[C@@H](COP(O)(=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)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(N)ncnc54)O[C@@H]3C)O2)c(=O)nc1N
• InChI: InChI=1S/C63H82N22O30P6S6/c1-25-12-80(60(89)75-49(25)64)40-10-34(114-121(98,127)103-19-63-28(4)6-30(48(63)115-116(92,93)122)58(109-63)85-24-73-46-51(66)69-21-71-53(46)85)38(105-40)17-101-118(95,124)112-33-9-42(82-14-27(3)56(87)79-62(82)91)107-37(33)16-100-120(97,126)113-35-11-44(84-23-74-47-54(84)76-59(67)77-57(47)88)108-39(35)18-102-119(96,125)111-32-8-41(81-13-26(2)55(86)78-61(81)90)106-36(32)15-99-117(94,123)110-31-7-43(104-29(31)5)83-22-72-45-50(65)68-20-70-52(45)83/h12-14,20-24,28-44,48,58H,6-11,15-19H2,1-5H3,(H,94,123)(H,95,124)(H,96,125)(H,97,126)(H,98,127)(H2,64,75,89)(H2,65,68,70)(H2,66,69,71)(H,78,86,90)(H,79,87,91)(H2,92,93,122)(H3,67,76,77,88)/t28-,29-,30?,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,48-,58-,63+,117?,118?,119?,120?,121?/m1/s1
• InChIKey: JPOLUDDGETZCMN-AMXFKWLBSA-N
• XLogP: 0.48
• TPSA: 697.98 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 48
• Rotatable Bonds: 33
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2005.72
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-dihydroxyphosphinothioyloxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-dihydroxyphosphinothioyloxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 167675322) is 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-dihydroxyphosphinothioyloxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-dihydroxyphosphinothioyloxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-dihydroxyphosphinothioyloxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@@H](OP(O)(=S)OC[C@]34O[C@@H](n5cnc6c(N)ncnc65)C(C[C@H]3C)[C@H]4OP(O)(O)=S)[C@@H](COP(O)(=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)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(N)ncnc54)O[C@@H]3C)O2)c(=O)nc1N.

What is the InChIKey of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-dihydroxyphosphinothioyloxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is JPOLUDDGETZCMN-AMXFKWLBSA-N. The full InChI is InChI=1S/C63H82N22O30P6S6/c1-25-12-80(60(89)75-49(25)64)40-10-34(114-121(98,127)103-19-63-28(4)6-30(48(63)115-116(92,93)122)58(109-63)85-24-73-46-51(66)69-21-71-53(46)85)38(105-40)17-101-118(95,124)112-33-9-42(82-14-27(3)56(87)79-62(82)91)107-37(33)16-100-120(97,126)113-35-11-44(84-23-74-47-54(84)76-59(67)77-57(47)88)108-39(35)18-102-119(96,125)111-32-8-41(81-13-26(2)55(86)78-61(81)90)106-36(32)15-99-117(94,123)110-31-7-43(104-29(31)5)83-22-72-45-50(65)68-20-70-52(45)83/h12-14,20-24,28-44,48,58H,6-11,15-19H2,1-5H3,(H,94,123)(H,95,124)(H,96,125)(H,97,126)(H,98,127)(H2,64,75,89)(H2,65,68,70)(H2,66,69,71)(H,78,86,90)(H,79,87,91)(H2,92,93,122)(H3,67,76,77,88)/t28-,29-,30?,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,48-,58-,63+,117?,118?,119?,120?,121?/m1/s1.

What are the key properties of 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-dihydroxyphosphinothioyloxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-dihydroxyphosphinothioyloxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 2005.72 g/mol, XLogP of 0.48, 33 rotatable bonds, 14 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R,5R)-4-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(1R,3R,6R,7R)-3-(6-aminopurin-9-yl)-7-dihydroxyphosphinothioyloxy-6-methyl-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 167675322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).