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

C25H42N4O8P2 — CID 175940654

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

3-[[(1R,2S,3R,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 175940654) has the molecular formula C25H42N4O8P2 and a molecular weight of 588.58 g/mol. Its IUPAC name is 3-[[(1R,2S,3R,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(1R,2S,3R,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 175940654
• Molecular Formula: C25H42N4O8P2
• Molecular Weight: 588.58 g/mol
• Exact Mass: 588.25
• IUPAC Name: 3-[[(1R,2S,3R,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: CCOP(=O)(/C=C/[C@H]1C[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)OCC
• InChI: InChI=1S/C25H42N4O8P2/c1-8-35-39(32,36-9-2)16-12-20-17-21(28-14-11-22(30)27-25(28)31)24(33-7)23(20)37-38(34-15-10-13-26)29(18(3)4)19(5)6/h11-12,14,16,18-21,23-24H,8-10,15,17H2,1-7H3,(H,27,30,31)/b16-12+/t20-,21+,23+,24-,38?/m0/s1
• InChIKey: JZXMOYKYUYVMSS-FSOIWCFCSA-N
• XLogP: 4.55
• TPSA: 145.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	4.55
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-[[(1R,2S,3R,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(1R,2S,3R,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 175940654) is 3-[[(1R,2S,3R,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

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

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

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

The InChIKey is JZXMOYKYUYVMSS-FSOIWCFCSA-N. The full InChI is InChI=1S/C25H42N4O8P2/c1-8-35-39(32,36-9-2)16-12-20-17-21(28-14-11-22(30)27-25(28)31)24(33-7)23(20)37-38(34-15-10-13-26)29(18(3)4)19(5)6/h11-12,14,16,18-21,23-24H,8-10,15,17H2,1-7H3,(H,27,30,31)/b16-12+/t20-,21+,23+,24-,38?/m0/s1.

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

3-[[(1R,2S,3R,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 588.58 g/mol, XLogP of 4.55, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,2S,3R,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 175940654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).