[(2S,6R)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

C76H105N29O33P2 — CID 90663617

About [(2S,6R)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

[(2S,6R)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 90663617) has the molecular formula C76H105N29O33P2 and a molecular weight of 2014.79 g/mol. Its IUPAC name is [(2S,6R)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,6R)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 90663617
• Molecular Formula: C76H105N29O33P2
• Molecular Weight: 2014.79 g/mol
• Exact Mass: 2013.69
• IUPAC Name: [(2S,6R)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
• SMILES: Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)COCCOCCNC(=O)COCCOCCN2C[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@@H](n3cnc4c(N)ncnc43)C2)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)CC(N)=O)c(=O)[nH]c1=O
• InChI: InChI=1S/C76H105N29O33P2/c1-43-21-100(73(121)91-68(43)117)30-55(112)96(26-49(77)106)10-5-80-50(107)27-97(56(113)31-101-22-44(2)69(118)92-74(101)122)11-6-81-51(108)28-98(57(114)32-102-23-45(3)70(119)93-75(102)123)12-7-82-52(109)29-99(58(115)33-103-24-46(4)71(120)94-76(103)124)13-8-83-53(110)37-132-19-17-130-15-9-84-54(111)38-133-20-18-131-16-14-95-25-47(136-59(34-95)104-41-89-60-64(78)85-39-87-66(60)104)35-135-140(128,129)138-63-62(116)48(36-134-139(125,126)127)137-72(63)105-42-90-61-65(79)86-40-88-67(61)105/h21-24,39-42,47-48,59,62-63,72,116H,5-20,25-38H2,1-4H3,(H2,77,106)(H,80,107)(H,81,108)(H,82,109)(H,83,110)(H,84,111)(H,128,129)(H2,78,85,87)(H2,79,86,88)(H,91,117,121)(H,92,118,122)(H,93,119,123)(H,94,120,124)(H2,125,126,127)/t47-,48+,59+,62+,63+,72+/m0/s1
• InChIKey: LRSGQGVFZSKFCX-INSGSASASA-N
• XLogP: -12.22
• TPSA: 829.88 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 45
• Rotatable Bonds: 54
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2014.79
LogP ≤ 5	-12.22
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2S,6R)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate (CID 90663617) is [(2S,6R)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2S,6R)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2S,6R)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate is Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)COCCOCCNC(=O)COCCOCCN2C[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@@H](n3cnc4c(N)ncnc43)C2)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)CC(N)=O)c(=O)[nH]c1=O.

What is the InChIKey of [(2S,6R)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

The InChIKey is LRSGQGVFZSKFCX-INSGSASASA-N. The full InChI is InChI=1S/C76H105N29O33P2/c1-43-21-100(73(121)91-68(43)117)30-55(112)96(26-49(77)106)10-5-80-50(107)27-97(56(113)31-101-22-44(2)69(118)92-74(101)122)11-6-81-51(108)28-98(57(114)32-102-23-45(3)70(119)93-75(102)123)12-7-82-52(109)29-99(58(115)33-103-24-46(4)71(120)94-76(103)124)13-8-83-53(110)37-132-19-17-130-15-9-84-54(111)38-133-20-18-131-16-14-95-25-47(136-59(34-95)104-41-89-60-64(78)85-39-87-66(60)104)35-135-140(128,129)138-63-62(116)48(36-134-139(125,126)127)137-72(63)105-42-90-61-65(79)86-40-88-67(61)105/h21-24,39-42,47-48,59,62-63,72,116H,5-20,25-38H2,1-4H3,(H2,77,106)(H,80,107)(H,81,108)(H,82,109)(H,83,110)(H,84,111)(H,128,129)(H2,78,85,87)(H2,79,86,88)(H,91,117,121)(H,92,118,122)(H,93,119,123)(H,94,120,124)(H2,125,126,127)/t47-,48+,59+,62+,63+,72+/m0/s1.

What are the key properties of [(2S,6R)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate?

[(2S,6R)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 2014.79 g/mol, XLogP of -12.22, 54 rotatable bonds, 16 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,6R)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 90663617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).