[(2S,4R)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate

C16H14FN5O4 — CID 10338489

IUPAC[(2S,4R)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
SMILESNc1nc(F)nc2c1ncn2[C@H]1CO[C@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C16H14FN5O4/c17-16-20-13(18)12-14(21-16)22(8-19-12)10-6-24-11(26-10)7-25-15(23)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2,(H2,18,20,21)/t10-,11+/m1/s1
InChIKeySFVZCZAZYIXFST-MNOVXSKESA-N
MW359.32 g/mol
LogP1.28
Rot. Bonds4

About [(2S,4R)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate

[(2S,4R)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate (PubChem CID 10338489) has the molecular formula C16H14FN5O4 and a molecular weight of 359.32 g/mol. Its IUPAC name is [(2S,4R)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4R)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
PubChem CID10338489
Molecular FormulaC16H14FN5O4
Molecular Weight359.32 g/mol
Exact Mass359.10
IUPAC Name[(2S,4R)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
SMILESNc1nc(F)nc2c1ncn2[C@H]1CO[C@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C16H14FN5O4/c17-16-20-13(18)12-14(21-16)22(8-19-12)10-6-24-11(26-10)7-25-15(23)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2,(H2,18,20,21)/t10-,11+/m1/s1
InChIKeySFVZCZAZYIXFST-MNOVXSKESA-N
XLogP1.28
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4R)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate (CID 10338489) is [(2S,4R)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4R)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4R)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate is Nc1nc(F)nc2c1ncn2[C@H]1CO[C@H](COC(=O)c2ccccc2)O1.
What is the InChIKey of [(2S,4R)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
The InChIKey is SFVZCZAZYIXFST-MNOVXSKESA-N. The full InChI is InChI=1S/C16H14FN5O4/c17-16-20-13(18)12-14(21-16)22(8-19-12)10-6-24-11(26-10)7-25-15(23)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2,(H2,18,20,21)/t10-,11+/m1/s1.
What are the key properties of [(2S,4R)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
[(2S,4R)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate has a molecular weight of 359.32 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-(6-amino-2-fluoropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10338489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).