1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[methoxy(sulfido)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

C71H87N17O40P7S7-7 — CID 170673669

About 1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[methoxy(sulfido)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[methoxy(sulfido)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 170673669) has the molecular formula C71H87N17O40P7S7-7 and a molecular weight of 2259.84 g/mol. Its IUPAC name is 1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[methoxy(sulfido)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[methoxy(sulfido)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 170673669
• Molecular Formula: C71H87N17O40P7S7-7
• Molecular Weight: 2259.84 g/mol
• Exact Mass: 2258.15
• IUPAC Name: 1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[methoxy(sulfido)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COP(=O)([S-])OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP([O-])(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP([O-])(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP([O-])(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP([O-])(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP([O-])(=S)OC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP([O-])(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C
• InChI: InChI=1S/C71H94N17O40P7S7/c1-30-16-82(66(95)76-60(30)89)50-9-37(36(7)115-50)122-130(102,137)109-27-49-43(15-56(121-49)88-29-75-57-58(72)73-28-74-59(57)88)128-135(107,142)114-26-48-42(14-55(120-48)87-21-35(6)65(94)81-71(87)100)127-134(106,141)113-25-47-41(13-54(119-47)86-20-34(5)64(93)80-70(86)99)126-133(105,140)112-24-46-40(12-53(118-46)85-19-33(4)63(92)79-69(85)98)125-132(104,139)111-23-45-39(11-52(117-45)84-18-32(3)62(91)78-68(84)97)124-131(103,138)110-22-44-38(123-129(101,136)108-8)10-51(116-44)83-17-31(2)61(90)77-67(83)96/h16-21,28-29,36-56H,9-15,22-27H2,1-8H3,(H,101,136)(H,102,137)(H,103,138)(H,104,139)(H,105,140)(H,106,141)(H,107,142)(H2,72,73,74)(H,76,89,95)(H,77,90,96)(H,78,91,97)(H,79,92,98)(H,80,93,99)(H,81,94,100)/p-7/t36-,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,129?,130?,131?,132?,133?,134?,135?/m1/s1
• InChIKey: DEUSDAXTZWSYCV-WDGRRZAOSA-G
• XLogP: -3.80
• TPSA: 748.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 58
• Rotatable Bonds: 40
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2259.84
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	58

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)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[methoxy(sulfido)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[methoxy(sulfido)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 170673669) is 1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[methoxy(sulfido)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[methoxy(sulfido)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[methoxy(sulfido)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is COP(=O)([S-])OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP([O-])(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP([O-])(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP([O-])(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP([O-])(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP([O-])(=S)OC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP([O-])(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C.

What is the InChIKey of 1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[methoxy(sulfido)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is DEUSDAXTZWSYCV-WDGRRZAOSA-G. The full InChI is InChI=1S/C71H94N17O40P7S7/c1-30-16-82(66(95)76-60(30)89)50-9-37(36(7)115-50)122-130(102,137)109-27-49-43(15-56(121-49)88-29-75-57-58(72)73-28-74-59(57)88)128-135(107,142)114-26-48-42(14-55(120-48)87-21-35(6)65(94)81-71(87)100)127-134(106,141)113-25-47-41(13-54(119-47)86-20-34(5)64(93)80-70(86)99)126-133(105,140)112-24-46-40(12-53(118-46)85-19-33(4)63(92)79-69(85)98)125-132(104,139)111-23-45-39(11-52(117-45)84-18-32(3)62(91)78-68(84)97)124-131(103,138)110-22-44-38(123-129(101,136)108-8)10-51(116-44)83-17-31(2)61(90)77-67(83)96/h16-21,28-29,36-56H,9-15,22-27H2,1-8H3,(H,101,136)(H,102,137)(H,103,138)(H,104,139)(H,105,140)(H,106,141)(H,107,142)(H2,72,73,74)(H,76,89,95)(H,77,90,96)(H,78,91,97)(H,79,92,98)(H,80,93,99)(H,81,94,100)/p-7/t36-,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,129?,130?,131?,132?,133?,134?,135?/m1/s1.

What are the key properties of 1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[methoxy(sulfido)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[methoxy(sulfido)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 2259.84 g/mol, XLogP of -3.80, 40 rotatable bonds, 7 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[[(2R,5R)-3-[methoxy(sulfido)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 170673669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).