[(R)-[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-yl]-hydroxymethyl]-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid

C20H31N4O14P — CID 10745833

About [(R)-[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-yl]-hydroxymethyl]-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid

[(R)-[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-yl]-hydroxymethyl]-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid (PubChem CID 10745833) has the molecular formula C20H31N4O14P and a molecular weight of 582.46 g/mol. Its IUPAC name is [(R)-[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-yl]-hydroxymethyl]-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(R)-[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-yl]-hydroxymethyl]-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
• PubChem CID: 10745833
• Molecular Formula: C20H31N4O14P
• Molecular Weight: 582.46 g/mol
• Exact Mass: 582.16
• IUPAC Name: [(R)-[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-yl]-hydroxymethyl]-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC([C@H](O)P(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)=C[C@@H]1O
• InChI: InChI=1S/C20H31N4O14P/c1-7(26)22-13-8(27)4-10(37-17(13)14(29)9(28)5-25)19(32)39(34,35)36-6-11-15(30)16(31)18(38-11)24-3-2-12(21)23-20(24)33/h2-4,8-9,11,13-19,25,27-32H,5-6H2,1H3,(H,22,26)(H,34,35)(H2,21,23,33)/t8-,9+,11+,13+,14+,15+,16+,17+,18+,19+/m0/s1
• InChIKey: IZBQMHJNSAVYEE-UGJBVCQISA-N
• XLogP: -5.17
• TPSA: 296.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.46
LogP ≤ 5	-5.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-yl]-hydroxymethyl]-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?

The IUPAC name of [(R)-[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-yl]-hydroxymethyl]-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid (CID 10745833) is [(R)-[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-yl]-hydroxymethyl]-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid.

What is the SMILES notation for [(R)-[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-yl]-hydroxymethyl]-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?

The canonical SMILES for [(R)-[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-yl]-hydroxymethyl]-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC([C@H](O)P(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)=C[C@@H]1O.

What is the InChIKey of [(R)-[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-yl]-hydroxymethyl]-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?

The InChIKey is IZBQMHJNSAVYEE-UGJBVCQISA-N. The full InChI is InChI=1S/C20H31N4O14P/c1-7(26)22-13-8(27)4-10(37-17(13)14(29)9(28)5-25)19(32)39(34,35)36-6-11-15(30)16(31)18(38-11)24-3-2-12(21)23-20(24)33/h2-4,8-9,11,13-19,25,27-32H,5-6H2,1H3,(H,22,26)(H,34,35)(H2,21,23,33)/t8-,9+,11+,13+,14+,15+,16+,17+,18+,19+/m0/s1.

What are the key properties of [(R)-[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-yl]-hydroxymethyl]-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?

[(R)-[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-yl]-hydroxymethyl]-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid has a molecular weight of 582.46 g/mol, XLogP of -5.17, 10 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-yl]-hydroxymethyl]-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid is sourced from PubChem (CID 10745833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).