[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3S,4R,5R)-3-[[(2S)-2-[[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxy-3-phenylpropanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

C67H86N23O37P5 — CID 16741153

About [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3S,4R,5R)-3-[[(2S)-2-[[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxy-3-phenylpropanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3S,4R,5R)-3-[[(2S)-2-[[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxy-3-phenylpropanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 16741153) has the molecular formula C67H86N23O37P5 and a molecular weight of 1960.42 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3S,4R,5R)-3-[[(2S)-2-[[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxy-3-phenylpropanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3S,4R,5R)-3-[[(2S)-2-[[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxy-3-phenylpropanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 16741153
• Molecular Formula: C67H86N23O37P5
• Molecular Weight: 1960.42 g/mol
• Exact Mass: 1959.42
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3S,4R,5R)-3-[[(2S)-2-[[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxy-3-phenylpropanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
• SMILES: CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@H]2C[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3ccc(N)nc3=O)O[C@@H]2CO)[C@@H](NC(=O)[C@H](Cc2ccccc2)OP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2CO)[C@H]1O
• InChI: InChI=1S/C67H86N23O37P5/c1-84(2)56-47-58(76-26-74-56)90(28-78-47)60-48(93)45(36(119-60)22-113-129(104,105)123-31-18-44(86-13-9-40(69)80-65(86)99)117-35(31)21-112-128(102,103)122-30-17-43(116-33(30)19-91)85-12-8-39(68)79-64(85)98)83-59(97)32(16-29-6-4-3-5-7-29)124-132(110,111)127-54-38(121-63(51(54)96)89-27-77-46-55(72)73-25-75-57(46)89)24-115-131(108,109)126-53-37(120-62(50(53)95)88-15-11-42(71)82-67(88)101)23-114-130(106,107)125-52-34(20-92)118-61(49(52)94)87-14-10-41(70)81-66(87)100/h3-15,25-28,30-38,43-45,48-54,60-63,91-96H,16-24H2,1-2H3,(H,83,97)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H2,68,79,98)(H2,69,80,99)(H2,70,81,100)(H2,71,82,101)(H2,72,73,75)/t30-,31-,32-,33+,34+,35+,36+,37+,38+,43+,44+,45+,48+,49+,50+,51+,52+,53+,54+,60+,61+,62+,63+/m0/s1
• InChIKey: ZFGHWXDXBDCAEZ-APFWDRSKSA-N
• XLogP: -5.13
• TPSA: 844.76 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 54
• Rotatable Bonds: 37
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1960.42
LogP ≤ 5	-5.13
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3S,4R,5R)-3-[[(2S)-2-[[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxy-3-phenylpropanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3S,4R,5R)-3-[[(2S)-2-[[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxy-3-phenylpropanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (CID 16741153) is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3S,4R,5R)-3-[[(2S)-2-[[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxy-3-phenylpropanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3S,4R,5R)-3-[[(2S)-2-[[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxy-3-phenylpropanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3S,4R,5R)-3-[[(2S)-2-[[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxy-3-phenylpropanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@H]2C[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3ccc(N)nc3=O)O[C@@H]2CO)[C@@H](NC(=O)[C@H](Cc2ccccc2)OP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2CO)[C@H]1O.

What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3S,4R,5R)-3-[[(2S)-2-[[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxy-3-phenylpropanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The InChIKey is ZFGHWXDXBDCAEZ-APFWDRSKSA-N. The full InChI is InChI=1S/C67H86N23O37P5/c1-84(2)56-47-58(76-26-74-56)90(28-78-47)60-48(93)45(36(119-60)22-113-129(104,105)123-31-18-44(86-13-9-40(69)80-65(86)99)117-35(31)21-112-128(102,103)122-30-17-43(116-33(30)19-91)85-12-8-39(68)79-64(85)98)83-59(97)32(16-29-6-4-3-5-7-29)124-132(110,111)127-54-38(121-63(51(54)96)89-27-77-46-55(72)73-25-75-57(46)89)24-115-131(108,109)126-53-37(120-62(50(53)95)88-15-11-42(71)82-67(88)101)23-114-130(106,107)125-52-34(20-92)118-61(49(52)94)87-14-10-41(70)81-66(87)100/h3-15,25-28,30-38,43-45,48-54,60-63,91-96H,16-24H2,1-2H3,(H,83,97)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H2,68,79,98)(H2,69,80,99)(H2,70,81,100)(H2,71,82,101)(H2,72,73,75)/t30-,31-,32-,33+,34+,35+,36+,37+,38+,43+,44+,45+,48+,49+,50+,51+,52+,53+,54+,60+,61+,62+,63+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3S,4R,5R)-3-[[(2S)-2-[[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxy-3-phenylpropanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3S,4R,5R)-3-[[(2S)-2-[[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxy-3-phenylpropanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 1960.42 g/mol, XLogP of -5.13, 37 rotatable bonds, 17 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3S,4R,5R)-3-[[(2S)-2-[[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxy-3-phenylpropanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 16741153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).