3-[[2-[(E)-2-dimethoxyphosphanylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C22H36N4O7P2 — CID 139306977

About 3-[[2-[(E)-2-dimethoxyphosphanylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[2-[(E)-2-dimethoxyphosphanylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 139306977) has the molecular formula C22H36N4O7P2 and a molecular weight of 530.50 g/mol. Its IUPAC name is 3-[[2-[(E)-2-dimethoxyphosphanylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[2-[(E)-2-dimethoxyphosphanylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 139306977
• Molecular Formula: C22H36N4O7P2
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.21
• IUPAC Name: 3-[[2-[(E)-2-dimethoxyphosphanylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COP(/C=C/C1OCC(n2ccc(=O)[nH]c2=O)CC1OP(OCCC#N)N(C(C)C)C(C)C)OC
• InChI: InChI=1S/C22H36N4O7P2/c1-16(2)26(17(3)4)35(32-12-7-10-23)33-20-14-18(25-11-8-21(27)24-22(25)28)15-31-19(20)9-13-34(29-5)30-6/h8-9,11,13,16-20H,7,12,14-15H2,1-6H3,(H,24,27,28)/b13-9+
• InChIKey: RKFXVTPGBPJBRY-UKTHLTGXSA-N
• XLogP: 3.65
• TPSA: 128.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(E)-2-dimethoxyphosphanylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[2-[(E)-2-dimethoxyphosphanylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 139306977) is 3-[[2-[(E)-2-dimethoxyphosphanylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[2-[(E)-2-dimethoxyphosphanylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[2-[(E)-2-dimethoxyphosphanylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COP(/C=C/C1OCC(n2ccc(=O)[nH]c2=O)CC1OP(OCCC#N)N(C(C)C)C(C)C)OC.

What is the InChIKey of 3-[[2-[(E)-2-dimethoxyphosphanylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is RKFXVTPGBPJBRY-UKTHLTGXSA-N. The full InChI is InChI=1S/C22H36N4O7P2/c1-16(2)26(17(3)4)35(32-12-7-10-23)33-20-14-18(25-11-8-21(27)24-22(25)28)15-31-19(20)9-13-34(29-5)30-6/h8-9,11,13,16-20H,7,12,14-15H2,1-6H3,(H,24,27,28)/b13-9+.

What are the key properties of 3-[[2-[(E)-2-dimethoxyphosphanylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[2-[(E)-2-dimethoxyphosphanylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 530.50 g/mol, XLogP of 3.65, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(E)-2-dimethoxyphosphanylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 139306977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).