(2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C11H12ClF2N5O4 — CID 139600941

IUPAC(2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(C(F)(F)Cl)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H12ClF2N5O4/c12-11(13,14)10-18-4-7(15)16-2-17-8(4)19(10)9-6(22)5(21)3(1-20)23-9/h2-3,5-6,9,20-22H,1H2,(H2,15,16,17)/t3-,5-,6-,9-/m1/s1
InChIKeyDGHQYEULTKCDQY-UUOKFMHZSA-N
MW351.70 g/mol
LogP-0.69
Rot. Bonds3

About (2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 139600941) has the molecular formula C11H12ClF2N5O4 and a molecular weight of 351.70 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID139600941
Molecular FormulaC11H12ClF2N5O4
Molecular Weight351.70 g/mol
Exact Mass351.05
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(C(F)(F)Cl)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H12ClF2N5O4/c12-11(13,14)10-18-4-7(15)16-2-17-8(4)19(10)9-6(22)5(21)3(1-20)23-9/h2-3,5-6,9,20-22H,1H2,(H2,15,16,17)/t3-,5-,6-,9-/m1/s1
InChIKeyDGHQYEULTKCDQY-UUOKFMHZSA-N
XLogP-0.69
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.70
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3R,4S,5R)-2-(6-amino-8-cyclopentylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54375008
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11654999
(2R,3R,4S,5R)-2-[6-amino-8-(2-aminoethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15217086
2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155887026
(2R,3S,4S,5S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 40527691
(2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70037418
(2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 40806748
(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57285560
methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate
CID 70580539

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 139600941) is (2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(C(F)(F)Cl)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is DGHQYEULTKCDQY-UUOKFMHZSA-N. The full InChI is InChI=1S/C11H12ClF2N5O4/c12-11(13,14)10-18-4-7(15)16-2-17-8(4)19(10)9-6(22)5(21)3(1-20)23-9/h2-3,5-6,9,20-22H,1H2,(H2,15,16,17)/t3-,5-,6-,9-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 351.70 g/mol, XLogP of -0.69, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 139600941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).