3-[[di(propan-2-yl)amino]-[[(1R,2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-prop-2-ynoxycyclopentyl]methoxy]phosphanyl]oxypropanenitrile

C23H35N4O5P — CID 89412016

About 3-[[di(propan-2-yl)amino]-[[(1R,2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-prop-2-ynoxycyclopentyl]methoxy]phosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[[(1R,2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-prop-2-ynoxycyclopentyl]methoxy]phosphanyl]oxypropanenitrile (PubChem CID 89412016) has the molecular formula C23H35N4O5P and a molecular weight of 478.53 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[[(1R,2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-prop-2-ynoxycyclopentyl]methoxy]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[di(propan-2-yl)amino]-[[(1R,2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-prop-2-ynoxycyclopentyl]methoxy]phosphanyl]oxypropanenitrile
• PubChem CID: 89412016
• Molecular Formula: C23H35N4O5P
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.23
• IUPAC Name: 3-[[di(propan-2-yl)amino]-[[(1R,2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-prop-2-ynoxycyclopentyl]methoxy]phosphanyl]oxypropanenitrile
• SMILES: C#CCO[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1COP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C23H35N4O5P/c1-7-10-30-21-13-20(26-14-18(6)22(28)25-23(26)29)12-19(21)15-32-33(31-11-8-9-24)27(16(2)3)17(4)5/h1,14,16-17,19-21H,8,10-13,15H2,2-6H3,(H,25,28,29)/t19-,20-,21-,33?/m1/s1
• InChIKey: KKZWNYACUJXVRW-AJUJWGLRSA-N
• XLogP: 3.11
• TPSA: 109.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	3.11
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[[(1R,2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-prop-2-ynoxycyclopentyl]methoxy]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[di(propan-2-yl)amino]-[[(1R,2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-prop-2-ynoxycyclopentyl]methoxy]phosphanyl]oxypropanenitrile (CID 89412016) is 3-[[di(propan-2-yl)amino]-[[(1R,2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-prop-2-ynoxycyclopentyl]methoxy]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[[(1R,2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-prop-2-ynoxycyclopentyl]methoxy]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[di(propan-2-yl)amino]-[[(1R,2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-prop-2-ynoxycyclopentyl]methoxy]phosphanyl]oxypropanenitrile is C#CCO[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1COP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of 3-[[di(propan-2-yl)amino]-[[(1R,2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-prop-2-ynoxycyclopentyl]methoxy]phosphanyl]oxypropanenitrile?

The InChIKey is KKZWNYACUJXVRW-AJUJWGLRSA-N. The full InChI is InChI=1S/C23H35N4O5P/c1-7-10-30-21-13-20(26-14-18(6)22(28)25-23(26)29)12-19(21)15-32-33(31-11-8-9-24)27(16(2)3)17(4)5/h1,14,16-17,19-21H,8,10-13,15H2,2-6H3,(H,25,28,29)/t19-,20-,21-,33?/m1/s1.

What are the key properties of 3-[[di(propan-2-yl)amino]-[[(1R,2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-prop-2-ynoxycyclopentyl]methoxy]phosphanyl]oxypropanenitrile?

3-[[di(propan-2-yl)amino]-[[(1R,2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-prop-2-ynoxycyclopentyl]methoxy]phosphanyl]oxypropanenitrile has a molecular weight of 478.53 g/mol, XLogP of 3.11, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[di(propan-2-yl)amino]-[[(1R,2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-prop-2-ynoxycyclopentyl]methoxy]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 89412016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).