[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-hydroxyethoxy)-3,4-dihydro-2H-pyran-6-yl]-phosphonatomethyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C19H27N4O16P2-3 — CID 23419839

About [[(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-hydroxyethoxy)-3,4-dihydro-2H-pyran-6-yl]-phosphonatomethyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-hydroxyethoxy)-3,4-dihydro-2H-pyran-6-yl]-phosphonatomethyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 23419839) has the molecular formula C19H27N4O16P2-3 and a molecular weight of 629.38 g/mol. Its IUPAC name is [[(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-hydroxyethoxy)-3,4-dihydro-2H-pyran-6-yl]-phosphonatomethyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-hydroxyethoxy)-3,4-dihydro-2H-pyran-6-yl]-phosphonatomethyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 23419839
• Molecular Formula: C19H27N4O16P2-3
• Molecular Weight: 629.38 g/mol
• Exact Mass: 629.09
• IUPAC Name: [[(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-hydroxyethoxy)-3,4-dihydro-2H-pyran-6-yl]-phosphonatomethyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: CC(=O)N[C@H]1[C@H](OCCO)OC(C(OP(=O)([O-])OC[C@H]2O[C@@H](c3cc(N)nc(=O)[nH]3)[C@H](O)[C@@H]2O)P(=O)([O-])[O-])=C[C@@H]1O
• InChI: InChI=1S/C19H30N4O16P2/c1-7(25)21-13-9(26)5-10(38-17(13)35-3-2-24)18(40(30,31)32)39-41(33,34)36-6-11-14(27)15(28)16(37-11)8-4-12(20)23-19(29)22-8/h4-5,9,11,13-18,24,26-28H,2-3,6H2,1H3,(H,21,25)(H,33,34)(H2,30,31,32)(H3,20,22,23,29)/p-3/t9-,11+,13+,14+,15+,16-,17+,18?/m0/s1
• InChIKey: WYQORBJGSPGUCY-JHEWSGGDSA-K
• XLogP: -5.63
• TPSA: 331.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.38
LogP ≤ 5	-5.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-hydroxyethoxy)-3,4-dihydro-2H-pyran-6-yl]-phosphonatomethyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of [[(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-hydroxyethoxy)-3,4-dihydro-2H-pyran-6-yl]-phosphonatomethyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 23419839) is [[(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-hydroxyethoxy)-3,4-dihydro-2H-pyran-6-yl]-phosphonatomethyl] [(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 [[(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-hydroxyethoxy)-3,4-dihydro-2H-pyran-6-yl]-phosphonatomethyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for [[(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-hydroxyethoxy)-3,4-dihydro-2H-pyran-6-yl]-phosphonatomethyl] [(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]1[C@H](OCCO)OC(C(OP(=O)([O-])OC[C@H]2O[C@@H](c3cc(N)nc(=O)[nH]3)[C@H](O)[C@@H]2O)P(=O)([O-])[O-])=C[C@@H]1O.

What is the InChIKey of [[(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-hydroxyethoxy)-3,4-dihydro-2H-pyran-6-yl]-phosphonatomethyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is WYQORBJGSPGUCY-JHEWSGGDSA-K. The full InChI is InChI=1S/C19H30N4O16P2/c1-7(25)21-13-9(26)5-10(38-17(13)35-3-2-24)18(40(30,31)32)39-41(33,34)36-6-11-14(27)15(28)16(37-11)8-4-12(20)23-19(29)22-8/h4-5,9,11,13-18,24,26-28H,2-3,6H2,1H3,(H,21,25)(H,33,34)(H2,30,31,32)(H3,20,22,23,29)/p-3/t9-,11+,13+,14+,15+,16-,17+,18?/m0/s1.

What are the key properties of [[(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-hydroxyethoxy)-3,4-dihydro-2H-pyran-6-yl]-phosphonatomethyl] [(2R,3S,4R,5S)-5-(4-amino-2-oxo-1H-pyrimidin-6-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-hydroxyethoxy)-3,4-dihydro-2H-pyran-6-yl]-phosphonatomethyl] [(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 629.38 g/mol, XLogP of -5.63, 12 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-hydroxyethoxy)-3,4-dihydro-2H-pyran-6-yl]-phosphonatomethyl] [(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 23419839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).