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

C13H18FN5O4 — CID 118391681

IUPAC(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1(C)F
InChIInChI=1S/C13H18FN5O4/c1-3-22-10-7-9(17-12(15)18-10)19(5-16-7)11-13(2,14)8(21)6(4-20)23-11/h5-6,8,11,20-21H,3-4H2,1-2H3,(H2,15,17,18)/t6-,8+,11-,13?/m1/s1
InChIKeyIBPVHPXXSOANJN-PIRDIZQASA-N
MW327.32 g/mol
LogP-0.21
Rot. Bonds4

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

(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 118391681) has the molecular formula C13H18FN5O4 and a molecular weight of 327.32 g/mol. Its IUPAC name is (2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID118391681
Molecular FormulaC13H18FN5O4
Molecular Weight327.32 g/mol
Exact Mass327.13
IUPAC Name(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1(C)F
InChIInChI=1S/C13H18FN5O4/c1-3-22-10-7-9(17-12(15)18-10)19(5-16-7)11-13(2,14)8(21)6(4-20)23-11/h5-6,8,11,20-21H,3-4H2,1-2H3,(H2,15,17,18)/t6-,8+,11-,13?/m1/s1
InChIKeyIBPVHPXXSOANJN-PIRDIZQASA-N
XLogP-0.21
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol with MolForge

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Related Compounds

(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
(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611
5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol
CID 123846486
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
(3R,4R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58460922
[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 53466215
(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol
CID 118054036
(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol
CID 90085246
(2R,3R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 57276380
(2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol
CID 154011880

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 118391681) is (2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1(C)F.
What is the InChIKey of (2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is IBPVHPXXSOANJN-PIRDIZQASA-N. The full InChI is InChI=1S/C13H18FN5O4/c1-3-22-10-7-9(17-12(15)18-10)19(5-16-7)11-13(2,14)8(21)6(4-20)23-11/h5-6,8,11,20-21H,3-4H2,1-2H3,(H2,15,17,18)/t6-,8+,11-,13?/m1/s1.
What are the key properties of (2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 327.32 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 118391681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).