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

C21H34N4O8P2 — CID 138530271

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

3-[[(2R,3S,5R)-2-[(E)-2-dimethoxyphosphorylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 138530271) has the molecular formula C21H34N4O8P2 and a molecular weight of 532.47 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-2-[(E)-2-dimethoxyphosphorylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3S,5R)-2-[(E)-2-dimethoxyphosphorylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 138530271
• Molecular Formula: C21H34N4O8P2
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.19
• IUPAC Name: 3-[[(2R,3S,5R)-2-[(E)-2-dimethoxyphosphorylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COP(=O)(/C=C/[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)OC
• InChI: InChI=1S/C21H34N4O8P2/c1-15(2)25(16(3)4)34(31-12-7-10-22)33-18-14-20(24-11-8-19(26)23-21(24)27)32-17(18)9-13-35(28,29-5)30-6/h8-9,11,13,15-18,20H,7,12,14H2,1-6H3,(H,23,26,27)/b13-9+/t17-,18+,20-,34?/m1/s1
• InChIKey: NCICIRWWJNQVNP-HWNDUTJRSA-N
• XLogP: 3.48
• TPSA: 145.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 3-[[(2R,3S,5R)-2-[(E)-2-dimethoxyphosphorylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 138530271) is 3-[[(2R,3S,5R)-2-[(E)-2-dimethoxyphosphorylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

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

The canonical SMILES for 3-[[(2R,3S,5R)-2-[(E)-2-dimethoxyphosphorylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COP(=O)(/C=C/[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)OC.

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

The InChIKey is NCICIRWWJNQVNP-HWNDUTJRSA-N. The full InChI is InChI=1S/C21H34N4O8P2/c1-15(2)25(16(3)4)34(31-12-7-10-22)33-18-14-20(24-11-8-19(26)23-21(24)27)32-17(18)9-13-35(28,29-5)30-6/h8-9,11,13,15-18,20H,7,12,14H2,1-6H3,(H,23,26,27)/b13-9+/t17-,18+,20-,34?/m1/s1.

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

3-[[(2R,3S,5R)-2-[(E)-2-dimethoxyphosphorylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 532.47 g/mol, XLogP of 3.48, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-2-[(E)-2-dimethoxyphosphorylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 138530271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).