2-[2-[2-[[4-(fluoroamino)-2-(hydroxymethyl)pentoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl [4-(fluoroamino)-2-(hydroxymethyl)pentyl] hydrogen phosphate

C26H38F2N4O14P2 — CID 138625069

IUPAC2-[2-[2-[[4-(fluoroamino)-2-(hydroxymethyl)pentoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl [4-(fluoroamino)-2-(hydroxymethyl)pentyl] hydrogen phosphate
SMILESCC(CC(CO)COP(=O)(O)OCCn1c(=O)c2cc3c(=O)n(CCOP(=O)(O)OCC(CO)CC(C)NF)c(=O)c3cc2c1=O)NF
InChIInChI=1S/C26H38F2N4O14P2/c1-15(29-27)7-17(11-33)13-45-47(39,40)43-5-3-31-23(35)19-9-21-22(10-20(19)24(31)36)26(38)32(25(21)37)4-6-44-48(41,42)46-14-18(12-34)8-16(2)30-28/h9-10,15-18,29-30,33-34H,3-8,11-14H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyCDSWPHMQTMUTCM-UHFFFAOYSA-N
MW730.55 g/mol
LogP-0.10
Rot. Bonds22

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

2-[2-[2-[[4-(fluoroamino)-2-(hydroxymethyl)pentoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl [4-(fluoroamino)-2-(hydroxymethyl)pentyl] hydrogen phosphate (PubChem CID 138625069) has the molecular formula C26H38F2N4O14P2 and a molecular weight of 730.55 g/mol. Its IUPAC name is 2-[2-[2-[[4-(fluoroamino)-2-(hydroxymethyl)pentoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl [4-(fluoroamino)-2-(hydroxymethyl)pentyl] hydrogen phosphate.

Molecular Properties

Compound Name2-[2-[2-[[4-(fluoroamino)-2-(hydroxymethyl)pentoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl [4-(fluoroamino)-2-(hydroxymethyl)pentyl] hydrogen phosphate
PubChem CID138625069
Molecular FormulaC26H38F2N4O14P2
Molecular Weight730.55 g/mol
Exact Mass730.18
IUPAC Name2-[2-[2-[[4-(fluoroamino)-2-(hydroxymethyl)pentoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl [4-(fluoroamino)-2-(hydroxymethyl)pentyl] hydrogen phosphate
SMILESCC(CC(CO)COP(=O)(O)OCCn1c(=O)c2cc3c(=O)n(CCOP(=O)(O)OCC(CO)CC(C)NF)c(=O)c3cc2c1=O)NF
InChIInChI=1S/C26H38F2N4O14P2/c1-15(29-27)7-17(11-33)13-45-47(39,40)43-5-3-31-23(35)19-9-21-22(10-20(19)24(31)36)26(38)32(25(21)37)4-6-44-48(41,42)46-14-18(12-34)8-16(2)30-28/h9-10,15-18,29-30,33-34H,3-8,11-14H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyCDSWPHMQTMUTCM-UHFFFAOYSA-N
XLogP-0.10
TPSA254.18 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.55
LogP ≤ 5-0.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[[4-(fluoroamino)-2-(hydroxymethyl)pentoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl [4-(fluoroamino)-2-(hydroxymethyl)pentyl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[4-(fluoroamino)-2-(hydroxymethyl)pentoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl [4-(fluoroamino)-2-(hydroxymethyl)pentyl] hydrogen phosphate?
The IUPAC name of 2-[2-[2-[[4-(fluoroamino)-2-(hydroxymethyl)pentoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl [4-(fluoroamino)-2-(hydroxymethyl)pentyl] hydrogen phosphate (CID 138625069) is 2-[2-[2-[[4-(fluoroamino)-2-(hydroxymethyl)pentoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl [4-(fluoroamino)-2-(hydroxymethyl)pentyl] hydrogen phosphate.
What is the SMILES notation for 2-[2-[2-[[4-(fluoroamino)-2-(hydroxymethyl)pentoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl [4-(fluoroamino)-2-(hydroxymethyl)pentyl] hydrogen phosphate?
The canonical SMILES for 2-[2-[2-[[4-(fluoroamino)-2-(hydroxymethyl)pentoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl [4-(fluoroamino)-2-(hydroxymethyl)pentyl] hydrogen phosphate is CC(CC(CO)COP(=O)(O)OCCn1c(=O)c2cc3c(=O)n(CCOP(=O)(O)OCC(CO)CC(C)NF)c(=O)c3cc2c1=O)NF.
What is the InChIKey of 2-[2-[2-[[4-(fluoroamino)-2-(hydroxymethyl)pentoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl [4-(fluoroamino)-2-(hydroxymethyl)pentyl] hydrogen phosphate?
The InChIKey is CDSWPHMQTMUTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2N4O14P2/c1-15(29-27)7-17(11-33)13-45-47(39,40)43-5-3-31-23(35)19-9-21-22(10-20(19)24(31)36)26(38)32(25(21)37)4-6-44-48(41,42)46-14-18(12-34)8-16(2)30-28/h9-10,15-18,29-30,33-34H,3-8,11-14H2,1-2H3,(H,39,40)(H,41,42).
What are the key properties of 2-[2-[2-[[4-(fluoroamino)-2-(hydroxymethyl)pentoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl [4-(fluoroamino)-2-(hydroxymethyl)pentyl] hydrogen phosphate?
2-[2-[2-[[4-(fluoroamino)-2-(hydroxymethyl)pentoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl [4-(fluoroamino)-2-(hydroxymethyl)pentyl] hydrogen phosphate has a molecular weight of 730.55 g/mol, XLogP of -0.10, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[4-(fluoroamino)-2-(hydroxymethyl)pentoxy]-hydroxyphosphoryl]oxyethyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl [4-(fluoroamino)-2-(hydroxymethyl)pentyl] hydrogen phosphate is sourced from PubChem (CID 138625069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).