[[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]but-3-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H20N3O15P3 — CID 123759268

IUPAC[[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]but-3-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=CC(N)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H20N3O15P3/c1-2-5(13)9(28-32(23,24)30-33(25,26)29-31(20,21)22)10-7(17)8(18)11(27-10)15-4-3-6(16)14-12(15)19/h2-5,7-11,17-18H,1,13H2,(H,23,24)(H,25,26)(H,14,16,19)(H2,20,21,22)/t5?,7-,8+,9?,10-,11+/m0/s1
InChIKeyFSKZOZRQEGLGIA-PHFWNMGQSA-N
MW539.22 g/mol
LogP-2.62
Rot. Bonds10

About [[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]but-3-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]but-3-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 123759268) has the molecular formula C12H20N3O15P3 and a molecular weight of 539.22 g/mol. Its IUPAC name is [[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]but-3-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]but-3-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID123759268
Molecular FormulaC12H20N3O15P3
Molecular Weight539.22 g/mol
Exact Mass539.01
IUPAC Name[[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]but-3-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=CC(N)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H20N3O15P3/c1-2-5(13)9(28-32(23,24)30-33(25,26)29-31(20,21)22)10-7(17)8(18)11(27-10)15-4-3-6(16)14-12(15)19/h2-5,7-11,17-18H,1,13H2,(H,23,24)(H,25,26)(H,14,16,19)(H2,20,21,22)/t5?,7-,8+,9?,10-,11+/m0/s1
InChIKeyFSKZOZRQEGLGIA-PHFWNMGQSA-N
XLogP-2.62
TPSA290.39 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500539.22
LogP ≤ 5-2.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-iodomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175949831
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87904379
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175344269
[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane
CID 158880440
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate
CID 155654758
[bromo-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] dihydrogen phosphate
CID 141357421
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 25323044
[(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid
CID 101079717
[[4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 22251612
[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 59914663
[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 148653965
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-6-oxohexanoate
CID 91873333

Frequently Asked Questions

What is the IUPAC name of [[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]but-3-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]but-3-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 123759268) is [[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]but-3-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]but-3-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]but-3-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is C=CC(N)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]but-3-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is FSKZOZRQEGLGIA-PHFWNMGQSA-N. The full InChI is InChI=1S/C12H20N3O15P3/c1-2-5(13)9(28-32(23,24)30-33(25,26)29-31(20,21)22)10-7(17)8(18)11(27-10)15-4-3-6(16)14-12(15)19/h2-5,7-11,17-18H,1,13H2,(H,23,24)(H,25,26)(H,14,16,19)(H2,20,21,22)/t5?,7-,8+,9?,10-,11+/m0/s1.
What are the key properties of [[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]but-3-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]but-3-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 539.22 g/mol, XLogP of -2.62, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]but-3-enoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 123759268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).