1-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(pentoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-pentyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

C69H100N14O34P6S6 — CID 165106974

About 1-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(pentoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-pentyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(pentoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-pentyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 165106974) has the molecular formula C69H100N14O34P6S6 and a molecular weight of 2047.87 g/mol. Its IUPAC name is 1-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(pentoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-pentyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(pentoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-pentyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 165106974
• Molecular Formula: C69H100N14O34P6S6
• Molecular Weight: 2047.87 g/mol
• Exact Mass: 2046.33
• IUPAC Name: 1-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(pentoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-pentyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: CCCCCOP(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(N)nc2=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(N)nc2=O)O[C@@H]1COP(O)(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CCCCC
• InChI: InChI=1S/C69H100N14O34P6S6/c1-9-11-13-15-40-41(17-52(106-40)80-25-36(5)60(84)74-66(80)90)112-119(95,125)101-30-48-43(19-53(107-48)78-23-34(3)58(70)72-64(78)88)114-121(97,127)104-33-51-46(22-57(111-51)83-28-39(8)63(87)77-69(83)93)117-123(99,129)103-31-49-44(20-54(108-49)79-24-35(4)59(71)73-65(79)89)115-122(98,128)105-32-50-45(21-56(110-50)82-27-38(7)62(86)76-68(82)92)116-120(96,126)102-29-47-42(113-118(94,124)100-16-14-12-10-2)18-55(109-47)81-26-37(6)61(85)75-67(81)91/h23-28,40-57H,9-22,29-33H2,1-8H3,(H,94,124)(H,95,125)(H,96,126)(H,97,127)(H,98,128)(H,99,129)(H2,70,72,88)(H2,71,73,89)(H,74,84,90)(H,75,85,91)(H,76,86,92)(H,77,87,93)/t40-,41?,42?,43?,44?,45?,46?,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,118?,119?,120?,121?,122?,123?/m1/s1
• InChIKey: XFWQIZBCVDPSPN-PIZMQRJLSA-N
• XLogP: 2.92
• TPSA: 628.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 44
• Rotatable Bonds: 42
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2047.87
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	44

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 1-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(pentoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-pentyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(pentoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-pentyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 165106974) is 1-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(pentoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-pentyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(pentoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-pentyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(pentoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-pentyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is CCCCCOP(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(N)nc2=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(N)nc2=O)O[C@@H]1COP(O)(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CCCCC.

What is the InChIKey of 1-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(pentoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-pentyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is XFWQIZBCVDPSPN-PIZMQRJLSA-N. The full InChI is InChI=1S/C69H100N14O34P6S6/c1-9-11-13-15-40-41(17-52(106-40)80-25-36(5)60(84)74-66(80)90)112-119(95,125)101-30-48-43(19-53(107-48)78-23-34(3)58(70)72-64(78)88)114-121(97,127)104-33-51-46(22-57(111-51)83-28-39(8)63(87)77-69(83)93)117-123(99,129)103-31-49-44(20-54(108-49)79-24-35(4)59(71)73-65(79)89)115-122(98,128)105-32-50-45(21-56(110-50)82-27-38(7)62(86)76-68(82)92)116-120(96,126)102-29-47-42(113-118(94,124)100-16-14-12-10-2)18-55(109-47)81-26-37(6)61(85)75-67(81)91/h23-28,40-57H,9-22,29-33H2,1-8H3,(H,94,124)(H,95,125)(H,96,126)(H,97,127)(H,98,128)(H,99,129)(H2,70,72,88)(H2,71,73,89)(H,74,84,90)(H,75,85,91)(H,76,86,92)(H,77,87,93)/t40-,41?,42?,43?,44?,45?,46?,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,118?,119?,120?,121?,122?,123?/m1/s1.

What are the key properties of 1-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(pentoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-pentyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(pentoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-pentyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 2047.87 g/mol, XLogP of 2.92, 42 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(pentoxy)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-pentyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 165106974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).