[(1S,3R,7R)-3-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;bis([(1S,3R,7R)-3-[2,4-dioxo-5-[3-(pyrene-1-carbonylamino)prop-1-ynyl]pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid)

C98H83N8O26P3 — CID 159835667

About [(1S,3R,7R)-3-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;bis([(1S,3R,7R)-3-[2,4-dioxo-5-[3-(pyrene-1-carbonylamino)prop-1-ynyl]pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid)

[(1S,3R,7R)-3-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;bis([(1S,3R,7R)-3-[2,4-dioxo-5-[3-(pyrene-1-carbonylamino)prop-1-ynyl]pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid) (PubChem CID 159835667) has the molecular formula C98H83N8O26P3 and a molecular weight of 1881.69 g/mol. Its IUPAC name is [(1S,3R,7R)-3-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;bis([(1S,3R,7R)-3-[2,4-dioxo-5-[3-(pyrene-1-carbonylamino)prop-1-ynyl]pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid).

Molecular Properties

• Compound Name: [(1S,3R,7R)-3-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;bis([(1S,3R,7R)-3-[2,4-dioxo-5-[3-(pyrene-1-carbonylamino)prop-1-ynyl]pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid)
• PubChem CID: 159835667
• Molecular Formula: C98H83N8O26P3
• Molecular Weight: 1881.69 g/mol
• Exact Mass: 1880.46
• IUPAC Name: [(1S,3R,7R)-3-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;bis([(1S,3R,7R)-3-[2,4-dioxo-5-[3-(pyrene-1-carbonylamino)prop-1-ynyl]pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid)
• SMILES: COC[C@@]12COC([C@H](n3cc(C#CCNC(=O)c4ccc5ccc6cccc7ccc4c5c67)c(=O)[nH]c3=O)O1)[C@H]2OP(C)(=O)O.COC[C@@]12COC([C@H](n3cc(C#CCNC(=O)c4ccc5ccc6cccc7ccc4c5c67)c(=O)[nH]c3=O)O1)[C@H]2OP(C)(=O)O.COC[C@@]12COC([C@H](n3cc(C#Cc4ccc5c6cccc7cccc(c8cccc4c85)c76)c(=O)[nH]c3=O)O1)[C@H]2OP(C)(=O)O
• InChI: InChI=1S/C34H27N2O8P.2C32H28N3O9P/c1-41-17-34-18-42-29(30(34)44-45(2,39)40)32(43-34)36-16-21(31(37)35-33(36)38)13-12-19-14-15-26-24-10-4-7-20-6-3-9-23(27(20)24)25-11-5-8-22(19)28(25)26;2*1-41-16-32-17-42-26(27(32)44-45(2,39)40)30(43-32)35-15-21(28(36)34-31(35)38)7-4-14-33-29(37)23-13-11-20-9-8-18-5-3-6-19-10-12-22(23)25(20)24(18)19/h3-11,14-16,29-30,32H,17-18H2,1-2H3,(H,39,40)(H,35,37,38);2*3,5-6,8-13,15,26-27,30H,14,16-17H2,1-2H3,(H,33,37)(H,39,40)(H,34,36,38)/t29?,30-,32-,34+;2*26?,27-,30-,32+/m111/s1
• InChIKey: NOAPICUJZAGHNP-DGRSHDGFSA-N
• XLogP: 9.96
• TPSA: 445.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1881.69
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7R)-3-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;bis([(1S,3R,7R)-3-[2,4-dioxo-5-[3-(pyrene-1-carbonylamino)prop-1-ynyl]pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid)?

The IUPAC name of [(1S,3R,7R)-3-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;bis([(1S,3R,7R)-3-[2,4-dioxo-5-[3-(pyrene-1-carbonylamino)prop-1-ynyl]pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid) (CID 159835667) is [(1S,3R,7R)-3-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;bis([(1S,3R,7R)-3-[2,4-dioxo-5-[3-(pyrene-1-carbonylamino)prop-1-ynyl]pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid).

What is the SMILES notation for [(1S,3R,7R)-3-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;bis([(1S,3R,7R)-3-[2,4-dioxo-5-[3-(pyrene-1-carbonylamino)prop-1-ynyl]pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid)?

The canonical SMILES for [(1S,3R,7R)-3-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;bis([(1S,3R,7R)-3-[2,4-dioxo-5-[3-(pyrene-1-carbonylamino)prop-1-ynyl]pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid) is COC[C@@]12COC([C@H](n3cc(C#CCNC(=O)c4ccc5ccc6cccc7ccc4c5c67)c(=O)[nH]c3=O)O1)[C@H]2OP(C)(=O)O.COC[C@@]12COC([C@H](n3cc(C#CCNC(=O)c4ccc5ccc6cccc7ccc4c5c67)c(=O)[nH]c3=O)O1)[C@H]2OP(C)(=O)O.COC[C@@]12COC([C@H](n3cc(C#Cc4ccc5c6cccc7cccc(c8cccc4c85)c76)c(=O)[nH]c3=O)O1)[C@H]2OP(C)(=O)O.

What is the InChIKey of [(1S,3R,7R)-3-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;bis([(1S,3R,7R)-3-[2,4-dioxo-5-[3-(pyrene-1-carbonylamino)prop-1-ynyl]pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid)?

The InChIKey is NOAPICUJZAGHNP-DGRSHDGFSA-N. The full InChI is InChI=1S/C34H27N2O8P.2C32H28N3O9P/c1-41-17-34-18-42-29(30(34)44-45(2,39)40)32(43-34)36-16-21(31(37)35-33(36)38)13-12-19-14-15-26-24-10-4-7-20-6-3-9-23(27(20)24)25-11-5-8-22(19)28(25)26;2*1-41-16-32-17-42-26(27(32)44-45(2,39)40)30(43-32)35-15-21(28(36)34-31(35)38)7-4-14-33-29(37)23-13-11-20-9-8-18-5-3-6-19-10-12-22(23)25(20)24(18)19/h3-11,14-16,29-30,32H,17-18H2,1-2H3,(H,39,40)(H,35,37,38);2*3,5-6,8-13,15,26-27,30H,14,16-17H2,1-2H3,(H,33,37)(H,39,40)(H,34,36,38)/t29?,30-,32-,34+;2*26?,27-,30-,32+/m111/s1.

What are the key properties of [(1S,3R,7R)-3-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;bis([(1S,3R,7R)-3-[2,4-dioxo-5-[3-(pyrene-1-carbonylamino)prop-1-ynyl]pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid)?

[(1S,3R,7R)-3-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;bis([(1S,3R,7R)-3-[2,4-dioxo-5-[3-(pyrene-1-carbonylamino)prop-1-ynyl]pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid) has a molecular weight of 1881.69 g/mol, XLogP of 9.96, 19 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,7R)-3-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;bis([(1S,3R,7R)-3-[2,4-dioxo-5-[3-(pyrene-1-carbonylamino)prop-1-ynyl]pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid) is sourced from PubChem (CID 159835667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).