[(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid

C18H19FN5O5P — CID 25153376

IUPAC[(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid
SMILESO=P(O)(O)/C=C/[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C18H19FN5O5P/c19-13-15(25)12(6-7-30(26,27)28)29-18(13)24-10-23-14-16(21-9-22-17(14)24)20-8-11-4-2-1-3-5-11/h1-7,9-10,12-13,15,18,25H,8H2,(H,20,21,22)(H2,26,27,28)/b7-6+/t12-,13+,15-,18-/m1/s1
InChIKeyZUTKDZGRNDWRGO-RVANYTNHSA-N
MW435.35 g/mol
LogP1.73
Rot. Bonds6

About [(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid

[(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid (PubChem CID 25153376) has the molecular formula C18H19FN5O5P and a molecular weight of 435.35 g/mol. Its IUPAC name is [(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid
PubChem CID25153376
Molecular FormulaC18H19FN5O5P
Molecular Weight435.35 g/mol
Exact Mass435.11
IUPAC Name[(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid
SMILESO=P(O)(O)/C=C/[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C18H19FN5O5P/c19-13-15(25)12(6-7-30(26,27)28)29-18(13)24-10-23-14-16(21-9-22-17(14)24)20-8-11-4-2-1-3-5-11/h1-7,9-10,12-13,15,18,25H,8H2,(H,20,21,22)(H2,26,27,28)/b7-6+/t12-,13+,15-,18-/m1/s1
InChIKeyZUTKDZGRNDWRGO-RVANYTNHSA-N
XLogP1.73
TPSA142.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 51.73
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

(3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[(E)-2-bis(hydroxyamino)phosphorylethenyl]-4-fluorooxolan-3-ol
CID 70899795
[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid
CID 172764224
[[(2S,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-phenylmethyl]phosphonic acid
CID 162470663
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
disodium;[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxido)phosphoryl]methyl]phosphinate
CID 131648246
2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 147999168
[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 54448047
diazanium;(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-[(E)-2-phosphonatoethenyl]oxolan-3-ol
CID 73351968
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
N-benzyl-9-(oxiran-2-yl)purin-6-amine
CID 174692063
(2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 175233007
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid?
The IUPAC name of [(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid (CID 25153376) is [(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid.
What is the SMILES notation for [(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid?
The canonical SMILES for [(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid is O=P(O)(O)/C=C/[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@@H](F)[C@@H]1O.
What is the InChIKey of [(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid?
The InChIKey is ZUTKDZGRNDWRGO-RVANYTNHSA-N. The full InChI is InChI=1S/C18H19FN5O5P/c19-13-15(25)12(6-7-30(26,27)28)29-18(13)24-10-23-14-16(21-9-22-17(14)24)20-8-11-4-2-1-3-5-11/h1-7,9-10,12-13,15,18,25H,8H2,(H,20,21,22)(H2,26,27,28)/b7-6+/t12-,13+,15-,18-/m1/s1.
What are the key properties of [(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid?
[(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid has a molecular weight of 435.35 g/mol, XLogP of 1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid is sourced from PubChem (CID 25153376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).