[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-fluorobenzoate

C17H16FN5O5 — CID 122192179

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-fluorobenzoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cccc(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H16FN5O5/c18-9-3-1-2-8(4-9)17(26)27-5-10-12(24)13(25)16(28-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
InChIKeyXXCWOXGAGNYPFJ-XNIJJKJLSA-N
MW389.34 g/mol
LogP0.02
Rot. Bonds4

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-fluorobenzoate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-fluorobenzoate (PubChem CID 122192179) has the molecular formula C17H16FN5O5 and a molecular weight of 389.34 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-fluorobenzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-fluorobenzoate
PubChem CID122192179
Molecular FormulaC17H16FN5O5
Molecular Weight389.34 g/mol
Exact Mass389.11
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-fluorobenzoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cccc(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H16FN5O5/c18-9-3-1-2-8(4-9)17(26)27-5-10-12(24)13(25)16(28-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
InChIKeyXXCWOXGAGNYPFJ-XNIJJKJLSA-N
XLogP0.02
TPSA145.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-fluorobenzoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-fluorobenzoate (CID 122192179) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-fluorobenzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-fluorobenzoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-fluorobenzoate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cccc(F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-fluorobenzoate?
The InChIKey is XXCWOXGAGNYPFJ-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H16FN5O5/c18-9-3-1-2-8(4-9)17(26)27-5-10-12(24)13(25)16(28-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-fluorobenzoate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-fluorobenzoate has a molecular weight of 389.34 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-fluorobenzoate is sourced from PubChem (CID 122192179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).