(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol;hydrofluoride

C15H22FN5O3 — CID 157076906

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol;hydrofluoride
SMILESCC(C)/C=C/[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1CO.F
InChIInChI=1S/C15H21N5O3.FH/c1-8(2)3-4-10-9(5-21)12(22)15(23-10)20-7-19-11-13(16)17-6-18-14(11)20;/h3-4,6-10,12,15,21-22H,5H2,1-2H3,(H2,16,17,18);1H/b4-3+;/t9-,10-,12-,15-;/m1./s1
InChIKeyADBOZNKESSRPSG-NNSPEMEZSA-N
MW339.37 g/mol
LogP0.64
Rot. Bonds4

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol;hydrofluoride

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol;hydrofluoride (PubChem CID 157076906) has the molecular formula C15H22FN5O3 and a molecular weight of 339.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol;hydrofluoride.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol;hydrofluoride
PubChem CID157076906
Molecular FormulaC15H22FN5O3
Molecular Weight339.37 g/mol
Exact Mass339.17
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol;hydrofluoride
SMILESCC(C)/C=C/[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1CO.F
InChIInChI=1S/C15H21N5O3.FH/c1-8(2)3-4-10-9(5-21)12(22)15(23-10)20-7-19-11-13(16)17-6-18-14(11)20;/h3-4,6-10,12,15,21-22H,5H2,1-2H3,(H2,16,17,18);1H/b4-3+;/t9-,10-,12-,15-;/m1./s1
InChIKeyADBOZNKESSRPSG-NNSPEMEZSA-N
XLogP0.64
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 25150993
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-ol
CID 123403670
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-ethenyloxolane-3,4-diol
CID 10400520
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol;hydrofluoride?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol;hydrofluoride (CID 157076906) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol;hydrofluoride.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol;hydrofluoride?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol;hydrofluoride is CC(C)/C=C/[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1CO.F.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol;hydrofluoride?
The InChIKey is ADBOZNKESSRPSG-NNSPEMEZSA-N. The full InChI is InChI=1S/C15H21N5O3.FH/c1-8(2)3-4-10-9(5-21)12(22)15(23-10)20-7-19-11-13(16)17-6-18-14(11)20;/h3-4,6-10,12,15,21-22H,5H2,1-2H3,(H2,16,17,18);1H/b4-3+;/t9-,10-,12-,15-;/m1./s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol;hydrofluoride?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol;hydrofluoride has a molecular weight of 339.37 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol;hydrofluoride is sourced from PubChem (CID 157076906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).