disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate

C24H25F2N4Na2O8P — CID 66622512

IUPACdisodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate
SMILESCN(C(=O)NCc1cccc(F)c1F)[C@H](COC(=O)Nc1cc2ccccc2cn1)C[C@H](O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C24H27F2N4O8P.2Na/c1-30(23(32)28-12-17-7-4-8-20(25)22(17)26)18(10-19(31)14-38-39(34,35)36)13-37-24(33)29-21-9-15-5-2-3-6-16(15)11-27-21;;/h2-9,11,18-19,31H,10,12-14H2,1H3,(H,28,32)(H,27,29,33)(H2,34,35,36);;/q;2*+1/p-2/t18-,19-;;/m0../s1
InChIKeyOOFMFKUFZTWLDH-JYRWABTFSA-L
MW612.43 g/mol
LogP-4.12
Rot. Bonds11

About disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate

disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate (PubChem CID 66622512) has the molecular formula C24H25F2N4Na2O8P and a molecular weight of 612.43 g/mol. Its IUPAC name is disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate
PubChem CID66622512
Molecular FormulaC24H25F2N4Na2O8P
Molecular Weight612.43 g/mol
Exact Mass612.12
IUPAC Namedisodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate
SMILESCN(C(=O)NCc1cccc(F)c1F)[C@H](COC(=O)Nc1cc2ccccc2cn1)C[C@H](O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C24H27F2N4O8P.2Na/c1-30(23(32)28-12-17-7-4-8-20(25)22(17)26)18(10-19(31)14-38-39(34,35)36)13-37-24(33)29-21-9-15-5-2-3-6-16(15)11-27-21;;/h2-9,11,18-19,31H,10,12-14H2,1H3,(H,28,32)(H,27,29,33)(H2,34,35,36);;/q;2*+1/p-2/t18-,19-;;/m0../s1
InChIKeyOOFMFKUFZTWLDH-JYRWABTFSA-L
XLogP-4.12
TPSA176.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.43
LogP ≤ 5-4.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate?
The IUPAC name of disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate (CID 66622512) is disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate.
What is the SMILES notation for disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate?
The canonical SMILES for disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate is CN(C(=O)NCc1cccc(F)c1F)[C@H](COC(=O)Nc1cc2ccccc2cn1)C[C@H](O)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate?
The InChIKey is OOFMFKUFZTWLDH-JYRWABTFSA-L. The full InChI is InChI=1S/C24H27F2N4O8P.2Na/c1-30(23(32)28-12-17-7-4-8-20(25)22(17)26)18(10-19(31)14-38-39(34,35)36)13-37-24(33)29-21-9-15-5-2-3-6-16(15)11-27-21;;/h2-9,11,18-19,31H,10,12-14H2,1H3,(H,28,32)(H,27,29,33)(H2,34,35,36);;/q;2*+1/p-2/t18-,19-;;/m0../s1.
What are the key properties of disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate?
disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate has a molecular weight of 612.43 g/mol, XLogP of -4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate is sourced from PubChem (CID 66622512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).