[3-[5-[4-[(3S)-4-[6-[[5-[3-[(1S)-1-hydroxyethyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate

C53H59N10O11PS — CID 170929508

About [3-[5-[4-[(3S)-4-[6-[[5-[3-[(1S)-1-hydroxyethyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate

[3-[5-[4-[(3S)-4-[6-[[5-[3-[(1S)-1-hydroxyethyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate (PubChem CID 170929508) has the molecular formula C53H59N10O11PS and a molecular weight of 1078.17 g/mol. Its IUPAC name is [3-[5-[4-[(3S)-4-[6-[[5-[3-[(1S)-1-hydroxyethyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[5-[4-[(3S)-4-[6-[[5-[3-[(1S)-1-hydroxyethyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate
• PubChem CID: 170929508
• Molecular Formula: C53H59N10O11PS
• Molecular Weight: 1078.17 g/mol
• Exact Mass: 1077.40
• IUPAC Name: [3-[5-[4-[(3S)-4-[6-[[5-[3-[(1S)-1-hydroxyethyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate
• SMILES: [2H]C([2H])([2H])Oc1ncc(-c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2[C@H](C)O)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)N(COP(=O)(O)O)C4=O)C5=O)CC3)C[C@@H]2C)cn1
• InChI: InChI=1S/C53H59N10O11PS/c1-30-28-59(33-15-19-58(20-16-33)34-8-10-39-40(25-34)51(67)63(50(39)66)42-11-13-45(65)62(52(42)68)29-74-75(70,71)72)22-23-60(30)35-9-12-44(55-27-35)57-41-24-32(26-56-49(41)73-3)36-14-18-54-48(46(36)31(2)64)61-21-17-38-37-6-4-5-7-43(37)76-47(38)53(61)69/h8-10,12,14,18,24-27,30-31,33,42,64H,4-7,11,13,15-17,19-23,28-29H2,1-3H3,(H,55,57)(H2,70,71,72)/t30-,31-,42?/m0/s1/i3D3
• InChIKey: WGDLPBYRTSKPMF-RMRUNKHVSA-N
• XLogP: 5.85
• TPSA: 251.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.17
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[4-[(3S)-4-[6-[[5-[3-[(1S)-1-hydroxyethyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [3-[5-[4-[(3S)-4-[6-[[5-[3-[(1S)-1-hydroxyethyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate (CID 170929508) is [3-[5-[4-[(3S)-4-[6-[[5-[3-[(1S)-1-hydroxyethyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [3-[5-[4-[(3S)-4-[6-[[5-[3-[(1S)-1-hydroxyethyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [3-[5-[4-[(3S)-4-[6-[[5-[3-[(1S)-1-hydroxyethyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate is [2H]C([2H])([2H])Oc1ncc(-c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2[C@H](C)O)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)N(COP(=O)(O)O)C4=O)C5=O)CC3)C[C@@H]2C)cn1.

What is the InChIKey of [3-[5-[4-[(3S)-4-[6-[[5-[3-[(1S)-1-hydroxyethyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate?

The InChIKey is WGDLPBYRTSKPMF-RMRUNKHVSA-N. The full InChI is InChI=1S/C53H59N10O11PS/c1-30-28-59(33-15-19-58(20-16-33)34-8-10-39-40(25-34)51(67)63(50(39)66)42-11-13-45(65)62(52(42)68)29-74-75(70,71)72)22-23-60(30)35-9-12-44(55-27-35)57-41-24-32(26-56-49(41)73-3)36-14-18-54-48(46(36)31(2)64)61-21-17-38-37-6-4-5-7-43(37)76-47(38)53(61)69/h8-10,12,14,18,24-27,30-31,33,42,64H,4-7,11,13,15-17,19-23,28-29H2,1-3H3,(H,55,57)(H2,70,71,72)/t30-,31-,42?/m0/s1/i3D3.

What are the key properties of [3-[5-[4-[(3S)-4-[6-[[5-[3-[(1S)-1-hydroxyethyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate?

[3-[5-[4-[(3S)-4-[6-[[5-[3-[(1S)-1-hydroxyethyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate has a molecular weight of 1078.17 g/mol, XLogP of 5.85, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[4-[(3S)-4-[6-[[5-[3-[(1S)-1-hydroxyethyl]-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 170929508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).