[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

C16H26N2O16P2 — CID 46226462

IUPAC[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
SMILESO=c1ccn([C@@H]2C[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H26N2O16P2/c19-4-8-12(23)13(24)14(25)15(32-8)33-36(29,30)34-35(27,28)31-5-6-3-7(11(22)10(6)21)18-2-1-9(20)17-16(18)26/h1-2,6-8,10-15,19,21-25H,3-5H2,(H,27,28)(H,29,30)(H,17,20,26)/t6-,7-,8-,10-,11+,12-,13+,14-,15-/m1/s1
InChIKeyJUTMSBQQIVKFPF-HGDXWQACSA-N
MW564.33 g/mol
LogP-4.13
Rot. Bonds9

About [[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (PubChem CID 46226462) has the molecular formula C16H26N2O16P2 and a molecular weight of 564.33 g/mol. Its IUPAC name is [[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
PubChem CID46226462
Molecular FormulaC16H26N2O16P2
Molecular Weight564.33 g/mol
Exact Mass564.08
IUPAC Name[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
SMILESO=c1ccn([C@@H]2C[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H26N2O16P2/c19-4-8-12(23)13(24)14(25)15(32-8)33-36(29,30)34-35(27,28)31-5-6-3-7(11(22)10(6)21)18-2-1-9(20)17-16(18)26/h1-2,6-8,10-15,19,21-25H,3-5H2,(H,27,28)(H,29,30)(H,17,20,26)/t6-,7-,8-,10-,11+,12-,13+,14-,15-/m1/s1
InChIKeyJUTMSBQQIVKFPF-HGDXWQACSA-N
XLogP-4.13
TPSA287.76 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.33
LogP ≤ 5-4.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 56845790
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 25011746
[(2R,3S,4R,5R,6R)-6-[[[(2R,3S,4R,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10818007
[(2R,3R,4S,5S,6R)-6-[dideuterio(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 101334319
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 100993015
[(5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 118370189
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 24808243
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-octoxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 24808069
[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 10143373
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
CID 10676188
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 87254433
[(2R,3R,4R,5S,6R)-6-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 46936423

Frequently Asked Questions

What is the IUPAC name of [[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
The IUPAC name of [[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (CID 46226462) is [[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.
What is the SMILES notation for [[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
The canonical SMILES for [[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is O=c1ccn([C@@H]2C[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
The InChIKey is JUTMSBQQIVKFPF-HGDXWQACSA-N. The full InChI is InChI=1S/C16H26N2O16P2/c19-4-8-12(23)13(24)14(25)15(32-8)33-36(29,30)34-35(27,28)31-5-6-3-7(11(22)10(6)21)18-2-1-9(20)17-16(18)26/h1-2,6-8,10-15,19,21-25H,3-5H2,(H,27,28)(H,29,30)(H,17,20,26)/t6-,7-,8-,10-,11+,12-,13+,14-,15-/m1/s1.
What are the key properties of [[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?
[[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate has a molecular weight of 564.33 g/mol, XLogP of -4.13, 9 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 46226462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).