[(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4S,6S)-7-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate

C58H79N11O32P4S3 — CID 167585615

About [(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4S,6S)-7-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate

[(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4S,6S)-7-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate (PubChem CID 167585615) has the molecular formula C58H79N11O32P4S3 and a molecular weight of 1662.41 g/mol. Its IUPAC name is [(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4S,6S)-7-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4S,6S)-7-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate
• PubChem CID: 167585615
• Molecular Formula: C58H79N11O32P4S3
• Molecular Weight: 1662.41 g/mol
• Exact Mass: 1661.30
• IUPAC Name: [(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4S,6S)-7-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate
• SMILES: CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)CC1OP(O)(=S)OC[C@]12O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](O[C@H]1C)C2OP(=O)(O)OC[C@]12O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](O[C@H]1C)C2OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OCCOC)C1O
• InChI: InChI=1S/C58H79N11O32P4S3/c1-10-31-32(13-36(93-31)66-16-25(3)45(71)61-53(66)76)98-103(82,106)87-20-34-33(14-37(94-34)65-15-24(2)44(59)60-52(65)75)99-105(84,108)90-23-58-30(8)91-40(50(97-58)68-18-27(5)47(73)63-55(68)78)42(58)100-102(80,81)89-22-57-29(7)92-41(51(96-57)69-19-28(6)48(74)64-56(69)79)43(57)101-104(83,107)88-21-35-38(70)39(86-12-11-85-9)49(95-35)67-17-26(4)46(72)62-54(67)77/h15-19,29-43,49-51,70H,10-14,20-23H2,1-9H3,(H,80,81)(H,82,106)(H,83,107)(H,84,108)(H2,59,60,75)(H,61,71,76)(H,62,72,77)(H,63,73,78)(H,64,74,79)/t29-,30-,31+,32?,33?,34+,35+,36+,37+,38?,39-,40-,41-,42?,43?,49+,50+,51+,57-,58-,103?,104?,105?/m0/s1
• InChIKey: CLGLVAVVNIHIGM-LDNMXTOXSA-N
• XLogP: -1.69
• TPSA: 555.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 38
• Rotatable Bonds: 30
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1662.41
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	38

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 [(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4S,6S)-7-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate?

The IUPAC name of [(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4S,6S)-7-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate (CID 167585615) is [(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4S,6S)-7-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4S,6S)-7-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate?

The canonical SMILES for [(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4S,6S)-7-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate is CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)CC1OP(O)(=S)OC[C@]12O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](O[C@H]1C)C2OP(=O)(O)OC[C@]12O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](O[C@H]1C)C2OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OCCOC)C1O.

What is the InChIKey of [(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4S,6S)-7-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate?

The InChIKey is CLGLVAVVNIHIGM-LDNMXTOXSA-N. The full InChI is InChI=1S/C58H79N11O32P4S3/c1-10-31-32(13-36(93-31)66-16-25(3)45(71)61-53(66)76)98-103(82,106)87-20-34-33(14-37(94-34)65-15-24(2)44(59)60-52(65)75)99-105(84,108)90-23-58-30(8)91-40(50(97-58)68-18-27(5)47(73)63-55(68)78)42(58)100-102(80,81)89-22-57-29(7)92-41(51(96-57)69-19-28(6)48(74)64-56(69)79)43(57)101-104(83,107)88-21-35-38(70)39(86-12-11-85-9)49(95-35)67-17-26(4)46(72)62-54(67)77/h15-19,29-43,49-51,70H,10-14,20-23H2,1-9H3,(H,80,81)(H,82,106)(H,83,107)(H,84,108)(H2,59,60,75)(H,61,71,76)(H,62,72,77)(H,63,73,78)(H,64,74,79)/t29-,30-,31+,32?,33?,34+,35+,36+,37+,38?,39-,40-,41-,42?,43?,49+,50+,51+,57-,58-,103?,104?,105?/m0/s1.

What are the key properties of [(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4S,6S)-7-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate?

[(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4S,6S)-7-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate has a molecular weight of 1662.41 g/mol, XLogP of -1.69, 30 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4S,6S)-7-[hydroxy-[[(2R,4S,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 167585615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).