(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine

C26H28F2N10O4 — CID 167586343

IUPAC(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine
SMILESC#C[C@]1(CC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1C.C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C14H16FN5O.C12H12FN5O3/c1-4-14(5-2)8(3)6-9(21-14)20-7-17-10-11(16)18-13(15)19-12(10)20;1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,7-9H,5-6H2,2-3H3,(H2,16,18,19);1,5-7,19-20H,3-4H2,(H2,14,16,17)/t8-,9+,14+;6-,7+,12+/m00/s1
InChIKeyHVVQCGWHJWGPSN-DAPVKQIMSA-N
MW582.57 g/mol
LogP1.08
Rot. Bonds4

About (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine

(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine (PubChem CID 167586343) has the molecular formula C26H28F2N10O4 and a molecular weight of 582.57 g/mol. Its IUPAC name is (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine.

Molecular Properties

Compound Name(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine
PubChem CID167586343
Molecular FormulaC26H28F2N10O4
Molecular Weight582.57 g/mol
Exact Mass582.23
IUPAC Name(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine
SMILESC#C[C@]1(CC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1C.C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C14H16FN5O.C12H12FN5O3/c1-4-14(5-2)8(3)6-9(21-14)20-7-17-10-11(16)18-13(15)19-12(10)20;1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,7-9H,5-6H2,2-3H3,(H2,16,18,19);1,5-7,19-20H,3-4H2,(H2,14,16,17)/t8-,9+,14+;6-,7+,12+/m00/s1
InChIKeyHVVQCGWHJWGPSN-DAPVKQIMSA-N
XLogP1.08
TPSA198.16 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.57
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine with MolForge

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Related Compounds

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
(2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 176809375
5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol
CID 175847381
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 139480609
[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 170212867
(2R,3S)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 137434563
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate
CID 155685089
[2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate
CID 167675410
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
CID 139480205
(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 59968635
14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685225
(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane
CID 160922083

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine?
The IUPAC name of (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine (CID 167586343) is (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine.
What is the SMILES notation for (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine?
The canonical SMILES for (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine is C#C[C@]1(CC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1C.C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine?
The InChIKey is HVVQCGWHJWGPSN-DAPVKQIMSA-N. The full InChI is InChI=1S/C14H16FN5O.C12H12FN5O3/c1-4-14(5-2)8(3)6-9(21-14)20-7-17-10-11(16)18-13(15)19-12(10)20;1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,7-9H,5-6H2,2-3H3,(H2,16,18,19);1,5-7,19-20H,3-4H2,(H2,14,16,17)/t8-,9+,14+;6-,7+,12+/m00/s1.
What are the key properties of (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine?
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine has a molecular weight of 582.57 g/mol, XLogP of 1.08, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine is sourced from PubChem (CID 167586343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).