sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;trihydrate;hydrochloride

C32H46ClN2NaO14P2S — CID 173205469

About sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;trihydrate;hydrochloride

sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;trihydrate;hydrochloride (PubChem CID 173205469) has the molecular formula C32H46ClN2NaO14P2S and a molecular weight of 835.18 g/mol. Its IUPAC name is sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;trihydrate;hydrochloride.

Molecular Properties

• Compound Name: sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;trihydrate;hydrochloride
• PubChem CID: 173205469
• Molecular Formula: C32H46ClN2NaO14P2S
• Molecular Weight: 835.18 g/mol
• Exact Mass: 834.17
• IUPAC Name: sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;trihydrate;hydrochloride
• SMILES: Cl.NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.O.O.O.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.[Na+]
• InChI: InChI=1S/C28H27NO4S.C4H13NO7P2.ClH.Na.3H2O/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;;/h4-13,18,30-31H,1-3,14-17H2;6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);1H;;3*1H2/q;;;+1;;;/p-1
• InChIKey: AFLGMUBTORCHPC-UHFFFAOYSA-M
• XLogP: -0.88
• TPSA: 328.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.18
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;trihydrate;hydrochloride?

The IUPAC name of sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;trihydrate;hydrochloride (CID 173205469) is sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;trihydrate;hydrochloride.

What is the SMILES notation for sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;trihydrate;hydrochloride?

The canonical SMILES for sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;trihydrate;hydrochloride is Cl.NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.O.O.O.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.[Na+].

What is the InChIKey of sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;trihydrate;hydrochloride?

The InChIKey is AFLGMUBTORCHPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27NO4S.C4H13NO7P2.ClH.Na.3H2O/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;;/h4-13,18,30-31H,1-3,14-17H2;6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);1H;;3*1H2/q;;;+1;;;/p-1.

What are the key properties of sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;trihydrate;hydrochloride?

sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;trihydrate;hydrochloride has a molecular weight of 835.18 g/mol, XLogP of -0.88, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;trihydrate;hydrochloride is sourced from PubChem (CID 173205469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).