3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C19H30BrN4O5P — CID 121290959

About 3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 121290959) has the molecular formula C19H30BrN4O5P and a molecular weight of 505.35 g/mol. Its IUPAC name is 3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 121290959
• Molecular Formula: C19H30BrN4O5P
• Molecular Weight: 505.35 g/mol
• Exact Mass: 504.11
• IUPAC Name: 3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: Cc1cn([C@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](CBr)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H30BrN4O5P/c1-12(2)24(13(3)4)30(27-8-6-7-21)29-15-9-17(28-16(15)10-20)23-11-14(5)18(25)22-19(23)26/h11-13,15-17H,6,8-10H2,1-5H3,(H,22,25,26)/t15-,16-,17-,30?/m1/s1
• InChIKey: JRBYBFOAPHQSSQ-BJECGSRSSA-N
• XLogP: 3.19
• TPSA: 109.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.35
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 121290959) is 3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is Cc1cn([C@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](CBr)O2)c(=O)[nH]c1=O.

What is the InChIKey of 3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is JRBYBFOAPHQSSQ-BJECGSRSSA-N. The full InChI is InChI=1S/C19H30BrN4O5P/c1-12(2)24(13(3)4)30(27-8-6-7-21)29-15-9-17(28-16(15)10-20)23-11-14(5)18(25)22-19(23)26/h11-13,15-17H,6,8-10H2,1-5H3,(H,22,25,26)/t15-,16-,17-,30?/m1/s1.

What are the key properties of 3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 505.35 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 121290959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).