(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2-(aminomethyl)-4-fluoro-2-methoxybutane-1,3-diol

C13H21FN6O4 — CID 144766941

IUPAC(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2-(aminomethyl)-4-fluoro-2-methoxybutane-1,3-diol
SMILESCCOc1nc(N)nc2c1ncn2[C@H](F)[C@H](O)[C@@](CN)(CO)OC
InChIInChI=1S/C13H21FN6O4/c1-3-24-11-7-10(18-12(16)19-11)20(6-17-7)9(14)8(22)13(4-15,5-21)23-2/h6,8-9,21-22H,3-5,15H2,1-2H3,(H2,16,18,19)/t8-,9-,13+/m0/s1
InChIKeyUDAAQFRRJLIHPH-MWODSPESSA-N
MW344.35 g/mol
LogP-1.03
Rot. Bonds8

About (2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2-(aminomethyl)-4-fluoro-2-methoxybutane-1,3-diol

(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2-(aminomethyl)-4-fluoro-2-methoxybutane-1,3-diol (PubChem CID 144766941) has the molecular formula C13H21FN6O4 and a molecular weight of 344.35 g/mol. Its IUPAC name is (2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2-(aminomethyl)-4-fluoro-2-methoxybutane-1,3-diol.

Molecular Properties

Compound Name(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2-(aminomethyl)-4-fluoro-2-methoxybutane-1,3-diol
PubChem CID144766941
Molecular FormulaC13H21FN6O4
Molecular Weight344.35 g/mol
Exact Mass344.16
IUPAC Name(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2-(aminomethyl)-4-fluoro-2-methoxybutane-1,3-diol
SMILESCCOc1nc(N)nc2c1ncn2[C@H](F)[C@H](O)[C@@](CN)(CO)OC
InChIInChI=1S/C13H21FN6O4/c1-3-24-11-7-10(18-12(16)19-11)20(6-17-7)9(14)8(22)13(4-15,5-21)23-2/h6,8-9,21-22H,3-5,15H2,1-2H3,(H2,16,18,19)/t8-,9-,13+/m0/s1
InChIKeyUDAAQFRRJLIHPH-MWODSPESSA-N
XLogP-1.03
TPSA154.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2-(aminomethyl)-4-fluoro-2-methoxybutane-1,3-diol?
The IUPAC name of (2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2-(aminomethyl)-4-fluoro-2-methoxybutane-1,3-diol (CID 144766941) is (2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2-(aminomethyl)-4-fluoro-2-methoxybutane-1,3-diol.
What is the SMILES notation for (2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2-(aminomethyl)-4-fluoro-2-methoxybutane-1,3-diol?
The canonical SMILES for (2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2-(aminomethyl)-4-fluoro-2-methoxybutane-1,3-diol is CCOc1nc(N)nc2c1ncn2[C@H](F)[C@H](O)[C@@](CN)(CO)OC.
What is the InChIKey of (2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2-(aminomethyl)-4-fluoro-2-methoxybutane-1,3-diol?
The InChIKey is UDAAQFRRJLIHPH-MWODSPESSA-N. The full InChI is InChI=1S/C13H21FN6O4/c1-3-24-11-7-10(18-12(16)19-11)20(6-17-7)9(14)8(22)13(4-15,5-21)23-2/h6,8-9,21-22H,3-5,15H2,1-2H3,(H2,16,18,19)/t8-,9-,13+/m0/s1.
What are the key properties of (2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2-(aminomethyl)-4-fluoro-2-methoxybutane-1,3-diol?
(2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2-(aminomethyl)-4-fluoro-2-methoxybutane-1,3-diol has a molecular weight of 344.35 g/mol, XLogP of -1.03, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-(2-amino-6-ethoxypurin-9-yl)-2-(aminomethyl)-4-fluoro-2-methoxybutane-1,3-diol is sourced from PubChem (CID 144766941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).