(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol

C13H18FN5O5 — CID 90085246

IUPAC(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)(O)[C@@]1(C)F
InChIInChI=1S/C13H18FN5O5/c1-3-23-9-7-8(17-11(15)18-9)19(5-16-7)10-12(2,14)13(21,22)6(4-20)24-10/h5-6,10,20-22H,3-4H2,1-2H3,(H2,15,17,18)/t6-,10-,12+/m1/s1
InChIKeyDZNVTICUAJNDNP-CXTDYRRUSA-N
MW343.32 g/mol
LogP-0.89
Rot. Bonds4

About (2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol

(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol (PubChem CID 90085246) has the molecular formula C13H18FN5O5 and a molecular weight of 343.32 g/mol. Its IUPAC name is (2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol.

Molecular Properties

Compound Name(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol
PubChem CID90085246
Molecular FormulaC13H18FN5O5
Molecular Weight343.32 g/mol
Exact Mass343.13
IUPAC Name(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)(O)[C@@]1(C)F
InChIInChI=1S/C13H18FN5O5/c1-3-23-9-7-8(17-11(15)18-9)19(5-16-7)10-12(2,14)13(21,22)6(4-20)24-10/h5-6,10,20-22H,3-4H2,1-2H3,(H2,15,17,18)/t6-,10-,12+/m1/s1
InChIKeyDZNVTICUAJNDNP-CXTDYRRUSA-N
XLogP-0.89
TPSA148.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681
(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 66576345
[5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol
CID 123287501
5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol
CID 123846486
[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 53466215
[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 57116771
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
(2R,3R,5S)-2-(2-amino-6-ethoxypurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 144948843
(2R,3R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 57276380
(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol
CID 118054036
(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 90445106
(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol?
The IUPAC name of (2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol (CID 90085246) is (2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol.
What is the SMILES notation for (2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol?
The canonical SMILES for (2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)(O)[C@@]1(C)F.
What is the InChIKey of (2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol?
The InChIKey is DZNVTICUAJNDNP-CXTDYRRUSA-N. The full InChI is InChI=1S/C13H18FN5O5/c1-3-23-9-7-8(17-11(15)18-9)19(5-16-7)10-12(2,14)13(21,22)6(4-20)24-10/h5-6,10,20-22H,3-4H2,1-2H3,(H2,15,17,18)/t6-,10-,12+/m1/s1.
What are the key properties of (2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol?
(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol has a molecular weight of 343.32 g/mol, XLogP of -0.89, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol is sourced from PubChem (CID 90085246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).