(2R,5S)-2-(6-aminopurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol;2-fluoroacetate

C12H14F2N5O5- — CID 160760555

IUPAC(2R,5S)-2-(6-aminopurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol;2-fluoroacetate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CF)C(O)C1O.O=C([O-])CF
InChIInChI=1S/C10H12FN5O3.C2H3FO2/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16;3-1-2(4)5/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14);1H2,(H,4,5)/p-1/t4-,6?,7?,10-;/m1./s1
InChIKeyRXZWCIRYENTOIU-DMKJTNOUSA-M
MW346.27 g/mol
LogP-2.30
Rot. Bonds3

About (2R,5S)-2-(6-aminopurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol;2-fluoroacetate

(2R,5S)-2-(6-aminopurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol;2-fluoroacetate (PubChem CID 160760555) has the molecular formula C12H14F2N5O5- and a molecular weight of 346.27 g/mol. Its IUPAC name is (2R,5S)-2-(6-aminopurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol;2-fluoroacetate.

Molecular Properties

Compound Name(2R,5S)-2-(6-aminopurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol;2-fluoroacetate
PubChem CID160760555
Molecular FormulaC12H14F2N5O5-
Molecular Weight346.27 g/mol
Exact Mass346.10
IUPAC Name(2R,5S)-2-(6-aminopurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol;2-fluoroacetate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CF)C(O)C1O.O=C([O-])CF
InChIInChI=1S/C10H12FN5O3.C2H3FO2/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16;3-1-2(4)5/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14);1H2,(H,4,5)/p-1/t4-,6?,7?,10-;/m1./s1
InChIKeyRXZWCIRYENTOIU-DMKJTNOUSA-M
XLogP-2.30
TPSA159.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 5-2.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(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-aminoacetate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(manganese(2+));phosphate
CID 67331477
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543
(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,5S)-2-(6-aminopurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol;2-fluoroacetate?
The IUPAC name of (2R,5S)-2-(6-aminopurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol;2-fluoroacetate (CID 160760555) is (2R,5S)-2-(6-aminopurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol;2-fluoroacetate.
What is the SMILES notation for (2R,5S)-2-(6-aminopurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol;2-fluoroacetate?
The canonical SMILES for (2R,5S)-2-(6-aminopurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol;2-fluoroacetate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)C(O)C1O.O=C([O-])CF.
What is the InChIKey of (2R,5S)-2-(6-aminopurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol;2-fluoroacetate?
The InChIKey is RXZWCIRYENTOIU-DMKJTNOUSA-M. The full InChI is InChI=1S/C10H12FN5O3.C2H3FO2/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16;3-1-2(4)5/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14);1H2,(H,4,5)/p-1/t4-,6?,7?,10-;/m1./s1.
What are the key properties of (2R,5S)-2-(6-aminopurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol;2-fluoroacetate?
(2R,5S)-2-(6-aminopurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol;2-fluoroacetate has a molecular weight of 346.27 g/mol, XLogP of -2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-(6-aminopurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol;2-fluoroacetate is sourced from PubChem (CID 160760555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).