(2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol

C21H24FN5O4 — CID 69467061

IUPAC(2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CCc2ccc(F)cc2)O[C@H]1n1cnc2c(NC3CCOC3)ncnc21
InChIInChI=1S/C21H24FN5O4/c22-13-4-1-12(2-5-13)3-6-15-17(28)18(29)21(31-15)27-11-25-16-19(23-10-24-20(16)27)26-14-7-8-30-9-14/h1-2,4-5,10-11,14-15,17-18,21,28-29H,3,6-9H2,(H,23,24,26)/t14?,15-,17-,18-,21-/m1/s1
InChIKeyDGEIPYFABBTXPT-BWZSZYTASA-N
MW429.45 g/mol
LogP1.42
Rot. Bonds6

About (2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 69467061) has the molecular formula C21H24FN5O4 and a molecular weight of 429.45 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID69467061
Molecular FormulaC21H24FN5O4
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name(2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CCc2ccc(F)cc2)O[C@H]1n1cnc2c(NC3CCOC3)ncnc21
InChIInChI=1S/C21H24FN5O4/c22-13-4-1-12(2-5-13)3-6-15-17(28)18(29)21(31-15)27-11-25-16-19(23-10-24-20(16)27)26-14-7-8-30-9-14/h1-2,4-5,10-11,14-15,17-18,21,28-29H,3,6-9H2,(H,23,24,26)/t14?,15-,17-,18-,21-/m1/s1
InChIKeyDGEIPYFABBTXPT-BWZSZYTASA-N
XLogP1.42
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
(2R,3S,4R,5R)-2-[(2-fluorophenoxy)methyl]-5-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 11384911
(2S,3S,4R,5R)-2-[(2-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 44582723
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol;prop-1-en-2-olate
CID 86590484
1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea
CID 70012053
(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 59070007
(2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 66696674
[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate
CID 59960646
O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclobutylcarbamothioate
CID 10204270
O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate
CID 10162723
O-[[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate
CID 59882873
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(2-cyclopentylethyl)oxolane-3,4-diol
CID 21021557

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol (CID 69467061) is (2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](CCc2ccc(F)cc2)O[C@H]1n1cnc2c(NC3CCOC3)ncnc21.
What is the InChIKey of (2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is DGEIPYFABBTXPT-BWZSZYTASA-N. The full InChI is InChI=1S/C21H24FN5O4/c22-13-4-1-12(2-5-13)3-6-15-17(28)18(29)21(31-15)27-11-25-16-19(23-10-24-20(16)27)26-14-7-8-30-9-14/h1-2,4-5,10-11,14-15,17-18,21,28-29H,3,6-9H2,(H,23,24,26)/t14?,15-,17-,18-,21-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 429.45 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 69467061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).