1-[(2R,5S)-5-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C46H61N10O23P3S3 — CID 126738570

About 1-[(2R,5S)-5-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5S)-5-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 126738570) has the molecular formula C46H61N10O23P3S3 and a molecular weight of 1311.16 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5S)-5-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 126738570
• Molecular Formula: C46H61N10O23P3S3
• Molecular Weight: 1311.16 g/mol
• Exact Mass: 1310.23
• IUPAC Name: 1-[(2R,5S)-5-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@@H]2O[C@]3(CO)C(OP(O)(=S)OC[C@]45O[C@@H](n6cc(C)c(=O)[nH]c6=O)[C@@H](O[C@H]4C)C5OP(=O)(S)OC[C@]45O[C@@H](n6cc(C)c(N)nc6=O)[C@@H](O[C@H]4C)C5OP(O)(=S)OC[C@@H]4CC[C@H](n5cc(C)c(=O)[nH]c5=O)O4)[C@@H]2O[C@H]3C)c(=O)nc1N
• InChI: InChI=1S/C46H61N10O23P3S3/c1-18-10-54(40(60)49-33(18)47)37-27-30(44(15-57,74-37)22(5)70-27)77-81(65,84)68-17-46-24(7)72-29(39(76-46)56-13-21(4)36(59)52-43(56)63)32(46)79-82(66,85)69-16-45-23(6)71-28(38(75-45)55-11-19(2)34(48)50-41(55)61)31(45)78-80(64,83)67-14-25-8-9-26(73-25)53-12-20(3)35(58)51-42(53)62/h10-13,22-32,37-39,57H,8-9,14-17H2,1-7H3,(H,64,83)(H,65,84)(H,66,85)(H2,47,49,60)(H2,48,50,61)(H,51,58,62)(H,52,59,63)/t22-,23-,24-,25-,26+,27-,28-,29-,30?,31?,32?,37+,38+,39+,44-,45-,46-,80?,81?,82?/m0/s1
• InChIKey: QTBFKGAZEZOEOJ-WINBAIDXSA-N
• XLogP: -0.49
• TPSA: 429.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.16
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5S)-5-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 126738570) is 1-[(2R,5S)-5-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5S)-5-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5S)-5-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@]3(CO)C(OP(O)(=S)OC[C@]45O[C@@H](n6cc(C)c(=O)[nH]c6=O)[C@@H](O[C@H]4C)C5OP(=O)(S)OC[C@]45O[C@@H](n6cc(C)c(N)nc6=O)[C@@H](O[C@H]4C)C5OP(O)(=S)OC[C@@H]4CC[C@H](n5cc(C)c(=O)[nH]c5=O)O4)[C@@H]2O[C@H]3C)c(=O)nc1N.

What is the InChIKey of 1-[(2R,5S)-5-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is QTBFKGAZEZOEOJ-WINBAIDXSA-N. The full InChI is InChI=1S/C46H61N10O23P3S3/c1-18-10-54(40(60)49-33(18)47)37-27-30(44(15-57,74-37)22(5)70-27)77-81(65,84)68-17-46-24(7)72-29(39(76-46)56-13-21(4)36(59)52-43(56)63)32(46)79-82(66,85)69-16-45-23(6)71-28(38(75-45)55-11-19(2)34(48)50-41(55)61)31(45)78-80(64,83)67-14-25-8-9-26(73-25)53-12-20(3)35(58)51-42(53)62/h10-13,22-32,37-39,57H,8-9,14-17H2,1-7H3,(H,64,83)(H,65,84)(H,66,85)(H2,47,49,60)(H2,48,50,61)(H,51,58,62)(H,52,59,63)/t22-,23-,24-,25-,26+,27-,28-,29-,30?,31?,32?,37+,38+,39+,44-,45-,46-,80?,81?,82?/m0/s1.

What are the key properties of 1-[(2R,5S)-5-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,5S)-5-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1311.16 g/mol, XLogP of -0.49, 20 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-5-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 126738570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).