methyl 2-[[(2R)-2-[(1S)-2-azido-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxybenzoate

C24H33N6O11P — CID 173482490

About methyl 2-[[(2R)-2-[(1S)-2-azido-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxybenzoate

methyl 2-[[(2R)-2-[(1S)-2-azido-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxybenzoate (PubChem CID 173482490) has the molecular formula C24H33N6O11P and a molecular weight of 612.53 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-[(1S)-2-azido-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxybenzoate.

Molecular Properties

• Compound Name: methyl 2-[[(2R)-2-[(1S)-2-azido-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxybenzoate
• PubChem CID: 173482490
• Molecular Formula: C24H33N6O11P
• Molecular Weight: 612.53 g/mol
• Exact Mass: 612.19
• IUPAC Name: methyl 2-[[(2R)-2-[(1S)-2-azido-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxybenzoate
• SMILES: COC(=O)c1ccccc1OP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@@H](O[C@@H](CN=[N+]=[N-])n1ccc(=O)[nH]c1=O)C(C)O
• InChI: InChI=1S/C24H33N6O11P/c1-14(2)39-22(33)15(3)28-42(36,41-18-9-7-6-8-17(18)23(34)37-5)38-13-19(16(4)31)40-21(12-26-29-25)30-11-10-20(32)27-24(30)35/h6-11,14-16,19,21,31H,12-13H2,1-5H3,(H,28,36)(H,27,32,35)/t15-,16?,19+,21-,42?/m0/s1
• InChIKey: DJJPVBCVNOFVLR-RDRGSMLTSA-N
• XLogP: 2.03
• TPSA: 233.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.53
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-[(1S)-2-azido-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxybenzoate?

The IUPAC name of methyl 2-[[(2R)-2-[(1S)-2-azido-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxybenzoate (CID 173482490) is methyl 2-[[(2R)-2-[(1S)-2-azido-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxybenzoate.

What is the SMILES notation for methyl 2-[[(2R)-2-[(1S)-2-azido-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxybenzoate?

The canonical SMILES for methyl 2-[[(2R)-2-[(1S)-2-azido-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxybenzoate is COC(=O)c1ccccc1OP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@@H](O[C@@H](CN=[N+]=[N-])n1ccc(=O)[nH]c1=O)C(C)O.

What is the InChIKey of methyl 2-[[(2R)-2-[(1S)-2-azido-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxybenzoate?

The InChIKey is DJJPVBCVNOFVLR-RDRGSMLTSA-N. The full InChI is InChI=1S/C24H33N6O11P/c1-14(2)39-22(33)15(3)28-42(36,41-18-9-7-6-8-17(18)23(34)37-5)38-13-19(16(4)31)40-21(12-26-29-25)30-11-10-20(32)27-24(30)35/h6-11,14-16,19,21,31H,12-13H2,1-5H3,(H,28,36)(H,27,32,35)/t15-,16?,19+,21-,42?/m0/s1.

What are the key properties of methyl 2-[[(2R)-2-[(1S)-2-azido-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxybenzoate?

methyl 2-[[(2R)-2-[(1S)-2-azido-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxybenzoate has a molecular weight of 612.53 g/mol, XLogP of 2.03, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2R)-2-[(1S)-2-azido-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxybenzoate is sourced from PubChem (CID 173482490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).