3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(3R,5S)-5-[(E)-2-dimethoxyphosphorylethenyl]-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[2-[(2S,4R)-2-[(E)-2-dimethoxyphosphorylethenyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione;methane

C47H79ClN10O16P4 — CID 159684738

About 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(3R,5S)-5-[(E)-2-dimethoxyphosphorylethenyl]-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[2-[(2S,4R)-2-[(E)-2-dimethoxyphosphorylethenyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione;methane

3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(3R,5S)-5-[(E)-2-dimethoxyphosphorylethenyl]-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[2-[(2S,4R)-2-[(E)-2-dimethoxyphosphorylethenyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione;methane (PubChem CID 159684738) has the molecular formula C47H79ClN10O16P4 and a molecular weight of 1199.55 g/mol. Its IUPAC name is 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(3R,5S)-5-[(E)-2-dimethoxyphosphorylethenyl]-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[2-[(2S,4R)-2-[(E)-2-dimethoxyphosphorylethenyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione;methane.

Molecular Properties

• Compound Name: 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(3R,5S)-5-[(E)-2-dimethoxyphosphorylethenyl]-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[2-[(2S,4R)-2-[(E)-2-dimethoxyphosphorylethenyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione;methane
• PubChem CID: 159684738
• Molecular Formula: C47H79ClN10O16P4
• Molecular Weight: 1199.55 g/mol
• Exact Mass: 1198.43
• IUPAC Name: 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(3R,5S)-5-[(E)-2-dimethoxyphosphorylethenyl]-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[2-[(2S,4R)-2-[(E)-2-dimethoxyphosphorylethenyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione;methane
• SMILES: C.CC(C)N(C(C)C)P(Cl)OCCC#N.COP(=O)(/C=C/[C@@H]1C[C@@H](O)CN1C(=O)Cn1ccc(=O)[nH]c1=O)OC.COP(=O)(/C=C/[C@@H]1C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)Cn1ccc(=O)[nH]c1=O)OC
• InChI: InChI=1S/C23H37N5O8P2.C14H20N3O7P.C9H18ClN2OP.CH4/c1-17(2)28(18(3)4)37(35-12-7-10-24)36-20-14-19(9-13-38(32,33-5)34-6)27(15-20)22(30)16-26-11-8-21(29)25-23(26)31;1-23-25(22,24-2)6-4-10-7-11(18)8-17(10)13(20)9-16-5-3-12(19)15-14(16)21;1-8(2)12(9(3)4)14(10)13-7-5-6-11;/h8-9,11,13,17-20H,7,12,14-16H2,1-6H3,(H,25,29,31);3-6,10-11,18H,7-9H2,1-2H3,(H,15,19,21);8-9H,5,7H2,1-4H3;1H4/b13-9+;6-4+;;/t19-,20-,37?;10-,11-;;/m11../s1
• InChIKey: MVQLAMWNEYVWCC-QJWVTNFLSA-N
• XLogP: 6.43
• TPSA: 323.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.55
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(3R,5S)-5-[(E)-2-dimethoxyphosphorylethenyl]-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[2-[(2S,4R)-2-[(E)-2-dimethoxyphosphorylethenyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione;methane?

The IUPAC name of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(3R,5S)-5-[(E)-2-dimethoxyphosphorylethenyl]-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[2-[(2S,4R)-2-[(E)-2-dimethoxyphosphorylethenyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione;methane (CID 159684738) is 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(3R,5S)-5-[(E)-2-dimethoxyphosphorylethenyl]-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[2-[(2S,4R)-2-[(E)-2-dimethoxyphosphorylethenyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione;methane.

What is the SMILES notation for 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(3R,5S)-5-[(E)-2-dimethoxyphosphorylethenyl]-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[2-[(2S,4R)-2-[(E)-2-dimethoxyphosphorylethenyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione;methane?

The canonical SMILES for 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(3R,5S)-5-[(E)-2-dimethoxyphosphorylethenyl]-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[2-[(2S,4R)-2-[(E)-2-dimethoxyphosphorylethenyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione;methane is C.CC(C)N(C(C)C)P(Cl)OCCC#N.COP(=O)(/C=C/[C@@H]1C[C@@H](O)CN1C(=O)Cn1ccc(=O)[nH]c1=O)OC.COP(=O)(/C=C/[C@@H]1C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)Cn1ccc(=O)[nH]c1=O)OC.

What is the InChIKey of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(3R,5S)-5-[(E)-2-dimethoxyphosphorylethenyl]-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[2-[(2S,4R)-2-[(E)-2-dimethoxyphosphorylethenyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione;methane?

The InChIKey is MVQLAMWNEYVWCC-QJWVTNFLSA-N. The full InChI is InChI=1S/C23H37N5O8P2.C14H20N3O7P.C9H18ClN2OP.CH4/c1-17(2)28(18(3)4)37(35-12-7-10-24)36-20-14-19(9-13-38(32,33-5)34-6)27(15-20)22(30)16-26-11-8-21(29)25-23(26)31;1-23-25(22,24-2)6-4-10-7-11(18)8-17(10)13(20)9-16-5-3-12(19)15-14(16)21;1-8(2)12(9(3)4)14(10)13-7-5-6-11;/h8-9,11,13,17-20H,7,12,14-16H2,1-6H3,(H,25,29,31);3-6,10-11,18H,7-9H2,1-2H3,(H,15,19,21);8-9H,5,7H2,1-4H3;1H4/b13-9+;6-4+;;/t19-,20-,37?;10-,11-;;/m11../s1.

What are the key properties of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(3R,5S)-5-[(E)-2-dimethoxyphosphorylethenyl]-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[2-[(2S,4R)-2-[(E)-2-dimethoxyphosphorylethenyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione;methane?

3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(3R,5S)-5-[(E)-2-dimethoxyphosphorylethenyl]-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[2-[(2S,4R)-2-[(E)-2-dimethoxyphosphorylethenyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione;methane has a molecular weight of 1199.55 g/mol, XLogP of 6.43, 26 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[(3R,5S)-5-[(E)-2-dimethoxyphosphorylethenyl]-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[2-[(2S,4R)-2-[(E)-2-dimethoxyphosphorylethenyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione;methane is sourced from PubChem (CID 159684738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).