[6-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl 2-(hydroxymethyl)butyl hydrogen phosphate

C22H30FN3O14P2 — CID 160877743

About [6-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl 2-(hydroxymethyl)butyl hydrogen phosphate

[6-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl 2-(hydroxymethyl)butyl hydrogen phosphate (PubChem CID 160877743) has the molecular formula C22H30FN3O14P2 and a molecular weight of 641.43 g/mol. Its IUPAC name is [6-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl 2-(hydroxymethyl)butyl hydrogen phosphate.

Molecular Properties

• Compound Name: [6-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl 2-(hydroxymethyl)butyl hydrogen phosphate
• PubChem CID: 160877743
• Molecular Formula: C22H30FN3O14P2
• Molecular Weight: 641.43 g/mol
• Exact Mass: 641.12
• IUPAC Name: [6-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl 2-(hydroxymethyl)butyl hydrogen phosphate
• SMILES: CCC(CO)COP(=O)(O)OCn1c(=O)c2cc3c(=O)n(CCOP(=O)(O)OCC(CO)CNF)c(=O)c3cc2c1=O
• InChI: InChI=1S/C22H30FN3O14P2/c1-2-13(8-27)10-38-42(35,36)40-12-26-21(31)17-5-15-16(6-18(17)22(26)32)20(30)25(19(15)29)3-4-37-41(33,34)39-11-14(9-28)7-24-23/h5-6,13-14,24,27-28H,2-4,7-12H2,1H3,(H,33,34)(H,35,36)
• InChIKey: SMPVAXWHYNQPOM-UHFFFAOYSA-N
• XLogP: -0.76
• TPSA: 242.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.43
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl 2-(hydroxymethyl)butyl hydrogen phosphate?

The IUPAC name of [6-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl 2-(hydroxymethyl)butyl hydrogen phosphate (CID 160877743) is [6-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl 2-(hydroxymethyl)butyl hydrogen phosphate.

What is the SMILES notation for [6-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl 2-(hydroxymethyl)butyl hydrogen phosphate?

The canonical SMILES for [6-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl 2-(hydroxymethyl)butyl hydrogen phosphate is CCC(CO)COP(=O)(O)OCn1c(=O)c2cc3c(=O)n(CCOP(=O)(O)OCC(CO)CNF)c(=O)c3cc2c1=O.

What is the InChIKey of [6-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl 2-(hydroxymethyl)butyl hydrogen phosphate?

The InChIKey is SMPVAXWHYNQPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O14P2/c1-2-13(8-27)10-38-42(35,36)40-12-26-21(31)17-5-15-16(6-18(17)22(26)32)20(30)25(19(15)29)3-4-37-41(33,34)39-11-14(9-28)7-24-23/h5-6,13-14,24,27-28H,2-4,7-12H2,1H3,(H,33,34)(H,35,36).

What are the key properties of [6-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl 2-(hydroxymethyl)butyl hydrogen phosphate?

[6-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl 2-(hydroxymethyl)butyl hydrogen phosphate has a molecular weight of 641.43 g/mol, XLogP of -0.76, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[[2-[(fluoroamino)methyl]-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl 2-(hydroxymethyl)butyl hydrogen phosphate is sourced from PubChem (CID 160877743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).