1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;methyl (2S)-3-[[(5S,9R)-6-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-1,7-dioxaspiro[4.4]nonan-8-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

C35H45N4O16P — CID 159030119

About 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;methyl (2S)-3-[[(5S,9R)-6-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-1,7-dioxaspiro[4.4]nonan-8-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;methyl (2S)-3-[[(5S,9R)-6-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-1,7-dioxaspiro[4.4]nonan-8-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 159030119) has the molecular formula C35H45N4O16P and a molecular weight of 808.73 g/mol. Its IUPAC name is 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;methyl (2S)-3-[[(5S,9R)-6-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-1,7-dioxaspiro[4.4]nonan-8-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;methyl (2S)-3-[[(5S,9R)-6-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-1,7-dioxaspiro[4.4]nonan-8-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 159030119
• Molecular Formula: C35H45N4O16P
• Molecular Weight: 808.73 g/mol
• Exact Mass: 808.26
• IUPAC Name: 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;methyl (2S)-3-[[(5S,9R)-6-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-1,7-dioxaspiro[4.4]nonan-8-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: COC(=O)[C@H](C)CP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)[C@]2(CCCO2)[C@@H]1O)Oc1ccccc1.O=c1ccn(C2OC(CO)[C@@H](O)[C@@]23CCCO3)c(=O)[nH]1
• InChI: InChI=1S/C23H29N2O10P.C12H16N2O6/c1-15(20(28)31-2)14-36(30,35-16-7-4-3-5-8-16)33-13-17-19(27)23(10-6-12-32-23)21(34-17)25-11-9-18(26)24-22(25)29;15-6-7-9(17)12(3-1-5-19-12)10(20-7)14-4-2-8(16)13-11(14)18/h3-5,7-9,11,15,17,19,21,27H,6,10,12-14H2,1-2H3,(H,24,26,29);2,4,7,9-10,15,17H,1,3,5-6H2,(H,13,16,18)/t15-,17?,19-,21?,23+,36?;7?,9-,10?,12+/m11/s1
• InChIKey: JUTWQBSSLIWVRL-IHJXNLPWSA-N
• XLogP: -0.22
• TPSA: 269.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.73
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;methyl (2S)-3-[[(5S,9R)-6-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-1,7-dioxaspiro[4.4]nonan-8-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;methyl (2S)-3-[[(5S,9R)-6-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-1,7-dioxaspiro[4.4]nonan-8-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (CID 159030119) is 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;methyl (2S)-3-[[(5S,9R)-6-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-1,7-dioxaspiro[4.4]nonan-8-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;methyl (2S)-3-[[(5S,9R)-6-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-1,7-dioxaspiro[4.4]nonan-8-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;methyl (2S)-3-[[(5S,9R)-6-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-1,7-dioxaspiro[4.4]nonan-8-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is COC(=O)[C@H](C)CP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)[C@]2(CCCO2)[C@@H]1O)Oc1ccccc1.O=c1ccn(C2OC(CO)[C@@H](O)[C@@]23CCCO3)c(=O)[nH]1.

What is the InChIKey of 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;methyl (2S)-3-[[(5S,9R)-6-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-1,7-dioxaspiro[4.4]nonan-8-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is JUTWQBSSLIWVRL-IHJXNLPWSA-N. The full InChI is InChI=1S/C23H29N2O10P.C12H16N2O6/c1-15(20(28)31-2)14-36(30,35-16-7-4-3-5-8-16)33-13-17-19(27)23(10-6-12-32-23)21(34-17)25-11-9-18(26)24-22(25)29;15-6-7-9(17)12(3-1-5-19-12)10(20-7)14-4-2-8(16)13-11(14)18/h3-5,7-9,11,15,17,19,21,27H,6,10,12-14H2,1-2H3,(H,24,26,29);2,4,7,9-10,15,17H,1,3,5-6H2,(H,13,16,18)/t15-,17?,19-,21?,23+,36?;7?,9-,10?,12+/m11/s1.

What are the key properties of 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;methyl (2S)-3-[[(5S,9R)-6-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-1,7-dioxaspiro[4.4]nonan-8-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;methyl (2S)-3-[[(5S,9R)-6-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-1,7-dioxaspiro[4.4]nonan-8-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 808.73 g/mol, XLogP of -0.22, 11 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;methyl (2S)-3-[[(5S,9R)-6-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-1,7-dioxaspiro[4.4]nonan-8-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 159030119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).