[(Z)-[(2R,3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C19H26N4O12P- — CID 23419845

IUPAC[(Z)-[(2R,3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILESCC(=O)N[C@@H]1C=C/C(=C/OP(=O)([O-])OC[C@H]2O[C@@H](c3cc(N)nc(=O)[nH]3)[C@H](O)[C@@H]2O)O[C@H]1OCCO
InChIInChI=1S/C19H27N4O12P/c1-9(25)21-11-3-2-10(34-18(11)31-5-4-24)7-32-36(29,30)33-8-13-15(26)16(27)17(35-13)12-6-14(20)23-19(28)22-12/h2-3,6-7,11,13,15-18,24,26-27H,4-5,8H2,1H3,(H,21,25)(H,29,30)(H3,20,22,23,28)/p-1/b10-7-/t11-,13-,15-,16-,17+,18-/m1/s1
InChIKeyNIROYAURNVUOIO-UHYAUYCZSA-M
MW533.41 g/mol
LogP-2.72
Rot. Bonds10

About [(Z)-[(2R,3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

[(Z)-[(2R,3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 23419845) has the molecular formula C19H26N4O12P- and a molecular weight of 533.41 g/mol. Its IUPAC name is [(Z)-[(2R,3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Name[(Z)-[(2R,3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
PubChem CID23419845
Molecular FormulaC19H26N4O12P-
Molecular Weight533.41 g/mol
Exact Mass533.13
IUPAC Name[(Z)-[(2R,3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILESCC(=O)N[C@@H]1C=C/C(=C/OP(=O)([O-])OC[C@H]2O[C@@H](c3cc(N)nc(=O)[nH]3)[C@H](O)[C@@H]2O)O[C@H]1OCCO
InChIInChI=1S/C19H27N4O12P/c1-9(25)21-11-3-2-10(34-18(11)31-5-4-24)7-32-36(29,30)33-8-13-15(26)16(27)17(35-13)12-6-14(20)23-19(28)22-12/h2-3,6-7,11,13,15-18,24,26-27H,4-5,8H2,1H3,(H,21,25)(H,29,30)(H3,20,22,23,28)/p-1/b10-7-/t11-,13-,15-,16-,17+,18-/m1/s1
InChIKeyNIROYAURNVUOIO-UHYAUYCZSA-M
XLogP-2.72
TPSA247.84 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500533.41
LogP ≤ 5-2.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(Z)-[(2R,3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2R,3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The IUPAC name of [(Z)-[(2R,3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 23419845) is [(Z)-[(2R,3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.
What is the SMILES notation for [(Z)-[(2R,3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The canonical SMILES for [(Z)-[(2R,3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is CC(=O)N[C@@H]1C=C/C(=C/OP(=O)([O-])OC[C@H]2O[C@@H](c3cc(N)nc(=O)[nH]3)[C@H](O)[C@@H]2O)O[C@H]1OCCO.
What is the InChIKey of [(Z)-[(2R,3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The InChIKey is NIROYAURNVUOIO-UHYAUYCZSA-M. The full InChI is InChI=1S/C19H27N4O12P/c1-9(25)21-11-3-2-10(34-18(11)31-5-4-24)7-32-36(29,30)33-8-13-15(26)16(27)17(35-13)12-6-14(20)23-19(28)22-12/h2-3,6-7,11,13,15-18,24,26-27H,4-5,8H2,1H3,(H,21,25)(H,29,30)(H3,20,22,23,28)/p-1/b10-7-/t11-,13-,15-,16-,17+,18-/m1/s1.
What are the key properties of [(Z)-[(2R,3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
[(Z)-[(2R,3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 533.41 g/mol, XLogP of -2.72, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2R,3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 23419845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).