[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-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

C52H57N10O11PS — CID 170929330

About [(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-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

[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-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 170929330) has the molecular formula C52H57N10O11PS and a molecular weight of 1064.15 g/mol. Its IUPAC name is [(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-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: [(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-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: 170929330
• Molecular Formula: C52H57N10O11PS
• Molecular Weight: 1064.15 g/mol
• Exact Mass: 1063.39
• IUPAC Name: [(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-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)c2CO)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N([C@H]4CCC(=O)N(COP(=O)(O)O)C4=O)C5=O)CC3)C[C@@H]2C)cn1
• InChI: InChI=1S/C52H57N10O11PS/c1-30-27-58(32-14-18-57(19-15-32)33-7-9-38-39(24-33)50(66)62(49(38)65)42-10-12-45(64)61(51(42)67)29-73-74(69,70)71)21-22-59(30)34-8-11-44(54-26-34)56-41-23-31(25-55-48(41)72-2)35-13-17-53-47(40(35)28-63)60-20-16-37-36-5-3-4-6-43(36)75-46(37)52(60)68/h7-9,11,13,17,23-26,30,32,42,63H,3-6,10,12,14-16,18-22,27-29H2,1-2H3,(H,54,56)(H2,69,70,71)/t30-,42-/m0/s1/i2D3
• InChIKey: VFTVKXUTFJVEKD-CTQPEKQYSA-N
• XLogP: 5.29
• TPSA: 251.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.15
LogP ≤ 5	5.29
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 [(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-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 [(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-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 170929330) is [(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-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 [(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-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 [(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-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)c2CO)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N([C@H]4CCC(=O)N(COP(=O)(O)O)C4=O)C5=O)CC3)C[C@@H]2C)cn1.

What is the InChIKey of [(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-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 VFTVKXUTFJVEKD-CTQPEKQYSA-N. The full InChI is InChI=1S/C52H57N10O11PS/c1-30-27-58(32-14-18-57(19-15-32)33-7-9-38-39(24-33)50(66)62(49(38)65)42-10-12-45(64)61(51(42)67)29-73-74(69,70)71)21-22-59(30)34-8-11-44(54-26-34)56-41-23-31(25-55-48(41)72-2)35-13-17-53-47(40(35)28-63)60-20-16-37-36-5-3-4-6-43(36)75-46(37)52(60)68/h7-9,11,13,17,23-26,30,32,42,63H,3-6,10,12,14-16,18-22,27-29H2,1-2H3,(H,54,56)(H2,69,70,71)/t30-,42-/m0/s1/i2D3.

What are the key properties of [(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-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?

[(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-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 1064.15 g/mol, XLogP of 5.29, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[5-[4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-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 170929330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).