[(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

C19H23FN5O16P3 — CID 101056442

IUPAC[(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
SMILESCC(=O)O[C@H]1[C@@H](F)[C@H](n2cc(C#CCNC(=O)Cc3cnc[nH]3)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C19H23FN5O16P3/c1-10(26)38-16-13(8-37-43(33,34)41-44(35,36)40-42(30,31)32)39-18(15(16)20)25-7-11(17(28)24-19(25)29)3-2-4-22-14(27)5-12-6-21-9-23-12/h6-7,9,13,15-16,18H,4-5,8H2,1H3,(H,21,23)(H,22,27)(H,33,34)(H,35,36)(H,24,28,29)(H2,30,31,32)/t13-,15-,16-,18-/m1/s1
InChIKeyZFSLIHMXZPPBIS-GFOCRRMGSA-N
MW689.33 g/mol
LogP-1.52
Rot. Bonds12

About [(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

[(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 (PubChem CID 101056442) has the molecular formula C19H23FN5O16P3 and a molecular weight of 689.33 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101056442
Molecular FormulaC19H23FN5O16P3
Molecular Weight689.33 g/mol
Exact Mass689.03
IUPAC Name[(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
SMILESCC(=O)O[C@H]1[C@@H](F)[C@H](n2cc(C#CCNC(=O)Cc3cnc[nH]3)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C19H23FN5O16P3/c1-10(26)38-16-13(8-37-43(33,34)41-44(35,36)40-42(30,31)32)39-18(15(16)20)25-7-11(17(28)24-19(25)29)3-2-4-22-14(27)5-12-6-21-9-23-12/h6-7,9,13,15-16,18H,4-5,8H2,1H3,(H,21,23)(H,22,27)(H,33,34)(H,35,36)(H,24,28,29)(H2,30,31,32)/t13-,15-,16-,18-/m1/s1
InChIKeyZFSLIHMXZPPBIS-GFOCRRMGSA-N
XLogP-1.52
TPSA307.99 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.33
LogP ≤ 5-1.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1[C@@H](F)[C@H](n2cc(C#CCNC(=O)Cc3cnc[nH]3)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(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?
The InChIKey is ZFSLIHMXZPPBIS-GFOCRRMGSA-N. The full InChI is InChI=1S/C19H23FN5O16P3/c1-10(26)38-16-13(8-37-43(33,34)41-44(35,36)40-42(30,31)32)39-18(15(16)20)25-7-11(17(28)24-19(25)29)3-2-4-22-14(27)5-12-6-21-9-23-12/h6-7,9,13,15-16,18H,4-5,8H2,1H3,(H,21,23)(H,22,27)(H,33,34)(H,35,36)(H,24,28,29)(H2,30,31,32)/t13-,15-,16-,18-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 689.33 g/mol, XLogP of -1.52, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101056442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).