[2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid

C11H16F3N6O4P — CID 70272477

IUPAC[2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid
SMILESCC(CC(F)(F)F)(OCCn1cnc2c(N)nc(N)nc21)P(=O)(O)O
InChIInChI=1S/C11H16F3N6O4P/c1-10(25(21,22)23,4-11(12,13)14)24-3-2-20-5-17-6-7(15)18-9(16)19-8(6)20/h5H,2-4H2,1H3,(H2,21,22,23)(H4,15,16,18,19)
InChIKeyRYKRIXKQOVDUNT-UHFFFAOYSA-N
MW384.26 g/mol
LogP0.85
Rot. Bonds6

About [2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid

[2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid (PubChem CID 70272477) has the molecular formula C11H16F3N6O4P and a molecular weight of 384.26 g/mol. Its IUPAC name is [2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid
PubChem CID70272477
Molecular FormulaC11H16F3N6O4P
Molecular Weight384.26 g/mol
Exact Mass384.09
IUPAC Name[2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid
SMILESCC(CC(F)(F)F)(OCCn1cnc2c(N)nc(N)nc21)P(=O)(O)O
InChIInChI=1S/C11H16F3N6O4P/c1-10(25(21,22)23,4-11(12,13)14)24-3-2-20-5-17-6-7(15)18-9(16)19-8(6)20/h5H,2-4H2,1H3,(H2,21,22,23)(H4,15,16,18,19)
InChIKeyRYKRIXKQOVDUNT-UHFFFAOYSA-N
XLogP0.85
TPSA162.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 21253163
[3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 19349735
[3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 21253161
[(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid
CID 6474330
2-[2-(2,6-diaminopurin-9-yl)ethoxy]ethanol
CID 143078293
[(2R)-4-(2,6-diaminopurin-9-yl)-2-hydroxybutyl]phosphonic acid
CID 153469313
9-propylpurine-2,6-diamine;dihydrochloride
CID 141031131
azanium 2-(2,6-diaminopurin-9-yl)ethoxymethyl-ethoxyphosphinate
CID 10688070
[3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 18936549
[2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
CID 3010212
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid
CID 167008984
2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
CID 24886969

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid?
The IUPAC name of [2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid (CID 70272477) is [2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid?
The canonical SMILES for [2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid is CC(CC(F)(F)F)(OCCn1cnc2c(N)nc(N)nc21)P(=O)(O)O.
What is the InChIKey of [2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid?
The InChIKey is RYKRIXKQOVDUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N6O4P/c1-10(25(21,22)23,4-11(12,13)14)24-3-2-20-5-17-6-7(15)18-9(16)19-8(6)20/h5H,2-4H2,1H3,(H2,21,22,23)(H4,15,16,18,19).
What are the key properties of [2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid?
[2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid has a molecular weight of 384.26 g/mol, XLogP of 0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid is sourced from PubChem (CID 70272477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).