sodium [(Z)-[(2R,3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C23H26N4NaO11P — CID 23690743

IUPACsodium [(Z)-[(2R,3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-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](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)O[C@H]1Oc1ccccc1.[Na+]
InChIInChI=1S/C23H27N4O11P.Na/c1-13(28)25-16-8-7-15(37-22(16)36-14-5-3-2-4-6-14)11-34-39(32,33)35-12-17-19(29)20(30)21(38-17)27-10-9-18(24)26-23(27)31;/h2-11,16-17,19-22,29-30H,12H2,1H3,(H,25,28)(H,32,33)(H2,24,26,31);/q;+1/p-1/b15-11-;/t16-,17-,19-,20-,21-,22-;/m1./s1
InChIKeyLLYOFYWQISECQX-SJIGANKISA-M
MW588.44 g/mol
LogP-3.71
Rot. Bonds9

About sodium [(Z)-[(2R,3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

sodium [(Z)-[(2R,3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 23690743) has the molecular formula C23H26N4NaO11P and a molecular weight of 588.44 g/mol. Its IUPAC name is sodium [(Z)-[(2R,3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Namesodium [(Z)-[(2R,3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
PubChem CID23690743
Molecular FormulaC23H26N4NaO11P
Molecular Weight588.44 g/mol
Exact Mass588.12
IUPAC Namesodium [(Z)-[(2R,3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-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](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)O[C@H]1Oc1ccccc1.[Na+]
InChIInChI=1S/C23H27N4O11P.Na/c1-13(28)25-16-8-7-15(37-22(16)36-14-5-3-2-4-6-14)11-34-39(32,33)35-12-17-19(29)20(30)21(38-17)27-10-9-18(24)26-23(27)31;/h2-11,16-17,19-22,29-30H,12H2,1H3,(H,25,28)(H,32,33)(H2,24,26,31);/q;+1/p-1/b15-11-;/t16-,17-,19-,20-,21-,22-;/m1./s1
InChIKeyLLYOFYWQISECQX-SJIGANKISA-M
XLogP-3.71
TPSA216.75 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.44
LogP ≤ 5-3.71
H-Bond Donors ≤ 54
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 sodium [(Z)-[(2R,3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate with MolForge

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Related Compounds

[(Z)-[(3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 59441443
[(Z)-[(3R)-3-acetamido-2-(2-hydroxyethoxy)-2,3-dihydropyran-6-ylidene]methyl] [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 59441422
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(E)-[(3R)-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-ylidene]methyl] phosphate
CID 59163230
[(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
tripotassium;[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 173398177
[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 7058166
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
sodium [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl octadecyl phosphate
CID 170925952
disodium;[2-aminoethoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 169436958
disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphono phosphate;dihydrate
CID 78291285
D-Cytidine 5'-monophosphate disodium salt
CID 66820829

Frequently Asked Questions

What is the IUPAC name of sodium [(Z)-[(2R,3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The IUPAC name of sodium [(Z)-[(2R,3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 23690743) is sodium [(Z)-[(2R,3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.
What is the SMILES notation for sodium [(Z)-[(2R,3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The canonical SMILES for sodium [(Z)-[(2R,3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-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](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)O[C@H]1Oc1ccccc1.[Na+].
What is the InChIKey of sodium [(Z)-[(2R,3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The InChIKey is LLYOFYWQISECQX-SJIGANKISA-M. The full InChI is InChI=1S/C23H27N4O11P.Na/c1-13(28)25-16-8-7-15(37-22(16)36-14-5-3-2-4-6-14)11-34-39(32,33)35-12-17-19(29)20(30)21(38-17)27-10-9-18(24)26-23(27)31;/h2-11,16-17,19-22,29-30H,12H2,1H3,(H,25,28)(H,32,33)(H2,24,26,31);/q;+1/p-1/b15-11-;/t16-,17-,19-,20-,21-,22-;/m1./s1.
What are the key properties of sodium [(Z)-[(2R,3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
sodium [(Z)-[(2R,3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 588.44 g/mol, XLogP of -3.71, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(Z)-[(2R,3R)-3-acetamido-2-phenoxy-2,3-dihydropyran-6-ylidene]methyl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 23690743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).