[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C16H22N3O15P3 — CID 53308272

About [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 53308272) has the molecular formula C16H22N3O15P3 and a molecular weight of 589.28 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 53308272
• Molecular Formula: C16H22N3O15P3
• Molecular Weight: 589.28 g/mol
• Exact Mass: 589.03
• IUPAC Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=c1nc(NOCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C16H22N3O15P3/c20-13-11(9-31-36(26,27)34-37(28,29)33-35(23,24)25)32-15(14(13)21)19-7-6-12(17-16(19)22)18-30-8-10-4-2-1-3-5-10/h1-7,11,13-15,20-21H,8-9H2,(H,26,27)(H,28,29)(H,17,18,22)(H2,23,24,25)/t11-,13-,14-,15-/m1/s1
• InChIKey: BQIJGMRNEJCCQG-NMFUWQPSSA-N
• XLogP: -0.25
• TPSA: 265.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	589.28
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 53308272) is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1nc(NOCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is BQIJGMRNEJCCQG-NMFUWQPSSA-N. The full InChI is InChI=1S/C16H22N3O15P3/c20-13-11(9-31-36(26,27)34-37(28,29)33-35(23,24)25)32-15(14(13)21)19-7-6-12(17-16(19)22)18-30-8-10-4-2-1-3-5-10/h1-7,11,13-15,20-21H,8-9H2,(H,26,27)(H,28,29)(H,17,18,22)(H2,23,24,25)/t11-,13-,14-,15-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 589.28 g/mol, XLogP of -0.25, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 53308272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).