[[6-amino-6-benzoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidin-5-yl]oxy-phosphonomethyl]phosphonic acid

C17H23N3O13P2 — CID 172735472

About [[6-amino-6-benzoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidin-5-yl]oxy-phosphonomethyl]phosphonic acid

[[6-amino-6-benzoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidin-5-yl]oxy-phosphonomethyl]phosphonic acid (PubChem CID 172735472) has the molecular formula C17H23N3O13P2 and a molecular weight of 539.33 g/mol. Its IUPAC name is [[6-amino-6-benzoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidin-5-yl]oxy-phosphonomethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[6-amino-6-benzoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidin-5-yl]oxy-phosphonomethyl]phosphonic acid
• PubChem CID: 172735472
• Molecular Formula: C17H23N3O13P2
• Molecular Weight: 539.33 g/mol
• Exact Mass: 539.07
• IUPAC Name: [[6-amino-6-benzoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidin-5-yl]oxy-phosphonomethyl]phosphonic acid
• SMILES: NC1(C(=O)c2ccccc2)NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1OC(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C17H23N3O13P2/c18-17(13(24)8-4-2-1-3-5-8)10(33-16(34(26,27)28)35(29,30)31)6-20(15(25)19-17)14-12(23)11(22)9(7-21)32-14/h1-6,9,11-12,14,16,21-23H,7,18H2,(H,19,25)(H2,26,27,28)(H2,29,30,31)/t9-,11-,12-,14-,17?/m1/s1
• InChIKey: IJHIWEBYQDPIRJ-JDMVWBQASA-N
• XLogP: -2.51
• TPSA: 269.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.33
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[6-amino-6-benzoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidin-5-yl]oxy-phosphonomethyl]phosphonic acid?

The IUPAC name of [[6-amino-6-benzoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidin-5-yl]oxy-phosphonomethyl]phosphonic acid (CID 172735472) is [[6-amino-6-benzoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidin-5-yl]oxy-phosphonomethyl]phosphonic acid.

What is the SMILES notation for [[6-amino-6-benzoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidin-5-yl]oxy-phosphonomethyl]phosphonic acid?

The canonical SMILES for [[6-amino-6-benzoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidin-5-yl]oxy-phosphonomethyl]phosphonic acid is NC1(C(=O)c2ccccc2)NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1OC(P(=O)(O)O)P(=O)(O)O.

What is the InChIKey of [[6-amino-6-benzoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidin-5-yl]oxy-phosphonomethyl]phosphonic acid?

The InChIKey is IJHIWEBYQDPIRJ-JDMVWBQASA-N. The full InChI is InChI=1S/C17H23N3O13P2/c18-17(13(24)8-4-2-1-3-5-8)10(33-16(34(26,27)28)35(29,30)31)6-20(15(25)19-17)14-12(23)11(22)9(7-21)32-14/h1-6,9,11-12,14,16,21-23H,7,18H2,(H,19,25)(H2,26,27,28)(H2,29,30,31)/t9-,11-,12-,14-,17?/m1/s1.

What are the key properties of [[6-amino-6-benzoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidin-5-yl]oxy-phosphonomethyl]phosphonic acid?

[[6-amino-6-benzoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidin-5-yl]oxy-phosphonomethyl]phosphonic acid has a molecular weight of 539.33 g/mol, XLogP of -2.51, 8 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-amino-6-benzoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidin-5-yl]oxy-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 172735472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).