[[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-(propanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C19H30N3O16P3 — CID 165052020

IUPAC[[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-(propanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=CCOCOC1C[C@H](n2cc(/C=C/CNC(=O)CC)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C19H30N3O16P3/c1-3-8-33-12-34-14-9-17(22-10-13(18(24)21-19(22)25)6-5-7-20-16(23)4-2)36-15(14)11-35-40(29,30)38-41(31,32)37-39(26,27)28/h3,5-6,10,14-15,17H,1,4,7-9,11-12H2,2H3,(H,20,23)(H,29,30)(H,31,32)(H,21,24,25)(H2,26,27,28)/b6-5+/t14?,15-,17-/m1/s1
InChIKeyPUSRTKTWQKQUGK-NCJBNBBZSA-N
MW649.38 g/mol
LogP0.25
Rot. Bonds17

About [[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-(propanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-(propanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 165052020) has the molecular formula C19H30N3O16P3 and a molecular weight of 649.38 g/mol. Its IUPAC name is [[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-(propanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-(propanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID165052020
Molecular FormulaC19H30N3O16P3
Molecular Weight649.38 g/mol
Exact Mass649.08
IUPAC Name[[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-(propanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=CCOCOC1C[C@H](n2cc(/C=C/CNC(=O)CC)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C19H30N3O16P3/c1-3-8-33-12-34-14-9-17(22-10-13(18(24)21-19(22)25)6-5-7-20-16(23)4-2)36-15(14)11-35-40(29,30)38-41(31,32)37-39(26,27)28/h3,5-6,10,14-15,17H,1,4,7-9,11-12H2,2H3,(H,20,23)(H,29,30)(H,31,32)(H,21,24,25)(H2,26,27,28)/b6-5+/t14?,15-,17-/m1/s1
InChIKeyPUSRTKTWQKQUGK-NCJBNBBZSA-N
XLogP0.25
TPSA271.47 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.38
LogP ≤ 50.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2R,5R)-5-[5-[(E)-3-[[2-[2-(3-hexanoylphenoxy)-1-prop-2-enoxyethoxy]acetyl]amino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163978828
[[(2R,3S,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 101078093
[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enylperoxyoxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 87682105
[[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 171991244
CID 87413702
CID 87413702
[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873777
[[(2R,3S,5R)-5-[2,4-dioxo-5-[(E)-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175676180
[[(2R,3S,5R)-5-[5-[(E)-3-[8-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]octanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487756
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10435781
2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide
CID 171608106
[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methyl dihydrogen phosphite
CID 154975553
[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 164761341

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-(propanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-(propanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 165052020) is [[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-(propanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-(propanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-(propanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=CCOCOC1C[C@H](n2cc(/C=C/CNC(=O)CC)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-(propanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is PUSRTKTWQKQUGK-NCJBNBBZSA-N. The full InChI is InChI=1S/C19H30N3O16P3/c1-3-8-33-12-34-14-9-17(22-10-13(18(24)21-19(22)25)6-5-7-20-16(23)4-2)36-15(14)11-35-40(29,30)38-41(31,32)37-39(26,27)28/h3,5-6,10,14-15,17H,1,4,7-9,11-12H2,2H3,(H,20,23)(H,29,30)(H,31,32)(H,21,24,25)(H2,26,27,28)/b6-5+/t14?,15-,17-/m1/s1.
What are the key properties of [[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-(propanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-(propanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 649.38 g/mol, XLogP of 0.25, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-(propanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 165052020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).