[(2R,4S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxyoxolan-3-yl] acetate

C20H30N5O17P3 — CID 59207819

IUPAC[(2R,4S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxyoxolan-3-yl] acetate
SMILESCO[C@H]1C(OC(C)=O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(CCCNC(=O)Cc2cnc[nH]2)c(=O)[nH]c1=O
InChIInChI=1S/C20H30N5O17P3/c1-11(26)39-16-14(9-38-44(33,34)42-45(35,36)41-43(30,31)32)40-19(17(16)37-2)25-8-12(18(28)24-20(25)29)4-3-5-22-15(27)6-13-7-21-10-23-13/h7-8,10,14,16-17,19H,3-6,9H2,1-2H3,(H,21,23)(H,22,27)(H,33,34)(H,35,36)(H,24,28,29)(H2,30,31,32)/t14-,16?,17+,19-/m1/s1
InChIKeyKTXLHQXDDAICOV-CWGCDAKASA-N
MW705.40 g/mol
LogP-1.26
Rot. Bonds16

About [(2R,4S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxyoxolan-3-yl] acetate

[(2R,4S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxyoxolan-3-yl] acetate (PubChem CID 59207819) has the molecular formula C20H30N5O17P3 and a molecular weight of 705.40 g/mol. Its IUPAC name is [(2R,4S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxyoxolan-3-yl] acetate
PubChem CID59207819
Molecular FormulaC20H30N5O17P3
Molecular Weight705.40 g/mol
Exact Mass705.08
IUPAC Name[(2R,4S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxyoxolan-3-yl] acetate
SMILESCO[C@H]1C(OC(C)=O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(CCCNC(=O)Cc2cnc[nH]2)c(=O)[nH]c1=O
InChIInChI=1S/C20H30N5O17P3/c1-11(26)39-16-14(9-38-44(33,34)42-45(35,36)41-43(30,31)32)40-19(17(16)37-2)25-8-12(18(28)24-20(25)29)4-3-5-22-15(27)6-13-7-21-10-23-13/h7-8,10,14,16-17,19H,3-6,9H2,1-2H3,(H,21,23)(H,22,27)(H,33,34)(H,35,36)(H,24,28,29)(H2,30,31,32)/t14-,16?,17+,19-/m1/s1
InChIKeyKTXLHQXDDAICOV-CWGCDAKASA-N
XLogP-1.26
TPSA317.22 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.40
LogP ≤ 5-1.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxyoxolan-3-yl] acetate with MolForge

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Related Compounds

N-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2-(1H-imidazol-5-yl)acetamide
CID 59034337
N-[3-[1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2-(1H-imidazol-5-yl)acetamide
CID 69866260
[(2R,3R,4R,5R)-4-fluoro-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
CID 101056442
[(2R,3R,4R,5R)-4-fluoro-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
CID 101056444
[5-[4-amino-5-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dimethyl phosphate
CID 54297981
N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2-(1H-imidazol-5-yl)acetamide
CID 59043126
N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2-(1H-imidazol-5-yl)acetamide
CID 59043137
dihydroxyphosphanyl [hydroxy-[[(2R,5R)-3-hydroxy-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 59207878
[(2R,5R)-2-[[[2-[2-[bis[2-[[2-[2-(1H-imidazol-5-yl)ethylamino]-2-oxoacetyl]amino]ethyl]amino]ethylamino]-2-oxoacetyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-ethylphosphinate
CID 60091135
[(2R,5R)-2-[[[2-[2-[bis[2-[[2-[2-(1H-imidazol-5-yl)ethylamino]-2-oxoacetyl]amino]ethyl]amino]ethylamino]-2-oxoacetyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-ethylphosphinic acid
CID 60091136
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]phosphonamidic acid
CID 67202112
[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]amino]phosphonic acid
CID 67202491

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxyoxolan-3-yl] acetate?
The IUPAC name of [(2R,4S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxyoxolan-3-yl] acetate (CID 59207819) is [(2R,4S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxyoxolan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxyoxolan-3-yl] acetate is CO[C@H]1C(OC(C)=O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(CCCNC(=O)Cc2cnc[nH]2)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,4S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxyoxolan-3-yl] acetate?
The InChIKey is KTXLHQXDDAICOV-CWGCDAKASA-N. The full InChI is InChI=1S/C20H30N5O17P3/c1-11(26)39-16-14(9-38-44(33,34)42-45(35,36)41-43(30,31)32)40-19(17(16)37-2)25-8-12(18(28)24-20(25)29)4-3-5-22-15(27)6-13-7-21-10-23-13/h7-8,10,14,16-17,19H,3-6,9H2,1-2H3,(H,21,23)(H,22,27)(H,33,34)(H,35,36)(H,24,28,29)(H2,30,31,32)/t14-,16?,17+,19-/m1/s1.
What are the key properties of [(2R,4S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxyoxolan-3-yl] acetate?
[(2R,4S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxyoxolan-3-yl] acetate has a molecular weight of 705.40 g/mol, XLogP of -1.26, 16 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxyoxolan-3-yl] acetate is sourced from PubChem (CID 59207819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).