(2S)-2-[[[2-[[(2R,3S,4R,5R)-2-azido-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phenyl]peroxy-hydroxyphosphoryl]amino]propanoic acid

C19H23N6O12P — CID 130297047

About (2S)-2-[[[2-[[(2R,3S,4R,5R)-2-azido-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phenyl]peroxy-hydroxyphosphoryl]amino]propanoic acid

(2S)-2-[[[2-[[(2R,3S,4R,5R)-2-azido-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phenyl]peroxy-hydroxyphosphoryl]amino]propanoic acid (PubChem CID 130297047) has the molecular formula C19H23N6O12P and a molecular weight of 558.40 g/mol. Its IUPAC name is (2S)-2-[[[2-[[(2R,3S,4R,5R)-2-azido-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phenyl]peroxy-hydroxyphosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[2-[[(2R,3S,4R,5R)-2-azido-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phenyl]peroxy-hydroxyphosphoryl]amino]propanoic acid
• PubChem CID: 130297047
• Molecular Formula: C19H23N6O12P
• Molecular Weight: 558.40 g/mol
• Exact Mass: 558.11
• IUPAC Name: (2S)-2-[[[2-[[(2R,3S,4R,5R)-2-azido-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phenyl]peroxy-hydroxyphosphoryl]amino]propanoic acid
• SMILES: Cc1cn([C@@H]2O[C@@](COc3ccccc3OOP(=O)(O)N[C@@H](C)C(=O)O)(N=[N+]=[N-])[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N6O12P/c1-9-7-25(18(31)21-15(9)28)16-13(26)14(27)19(35-16,23-24-20)8-34-11-5-3-4-6-12(11)36-37-38(32,33)22-10(2)17(29)30/h3-7,10,13-14,16,26-27H,8H2,1-2H3,(H,29,30)(H,21,28,31)(H2,22,32,33)/t10-,13+,14-,16+,19+/m0/s1
• InChIKey: KNQSFMWKMXQXBU-KFXRPREASA-N
• XLogP: -0.35
• TPSA: 267.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.40
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-[[(2R,3S,4R,5R)-2-azido-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phenyl]peroxy-hydroxyphosphoryl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[[2-[[(2R,3S,4R,5R)-2-azido-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phenyl]peroxy-hydroxyphosphoryl]amino]propanoic acid (CID 130297047) is (2S)-2-[[[2-[[(2R,3S,4R,5R)-2-azido-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phenyl]peroxy-hydroxyphosphoryl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[[2-[[(2R,3S,4R,5R)-2-azido-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phenyl]peroxy-hydroxyphosphoryl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[[2-[[(2R,3S,4R,5R)-2-azido-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phenyl]peroxy-hydroxyphosphoryl]amino]propanoic acid is Cc1cn([C@@H]2O[C@@](COc3ccccc3OOP(=O)(O)N[C@@H](C)C(=O)O)(N=[N+]=[N-])[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.

What is the InChIKey of (2S)-2-[[[2-[[(2R,3S,4R,5R)-2-azido-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phenyl]peroxy-hydroxyphosphoryl]amino]propanoic acid?

The InChIKey is KNQSFMWKMXQXBU-KFXRPREASA-N. The full InChI is InChI=1S/C19H23N6O12P/c1-9-7-25(18(31)21-15(9)28)16-13(26)14(27)19(35-16,23-24-20)8-34-11-5-3-4-6-12(11)36-37-38(32,33)22-10(2)17(29)30/h3-7,10,13-14,16,26-27H,8H2,1-2H3,(H,29,30)(H,21,28,31)(H2,22,32,33)/t10-,13+,14-,16+,19+/m0/s1.

What are the key properties of (2S)-2-[[[2-[[(2R,3S,4R,5R)-2-azido-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phenyl]peroxy-hydroxyphosphoryl]amino]propanoic acid?

(2S)-2-[[[2-[[(2R,3S,4R,5R)-2-azido-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phenyl]peroxy-hydroxyphosphoryl]amino]propanoic acid has a molecular weight of 558.40 g/mol, XLogP of -0.35, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[2-[[(2R,3S,4R,5R)-2-azido-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phenyl]peroxy-hydroxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 130297047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).