[(2S,3R,4S,5E)-2-(6-aminopurin-9-yl)-5-(fluoromethylidene)-3,4-dihydroxyoxolan-2-yl]-phenylmethanone

C17H14FN5O4 — CID 67751122

IUPAC[(2S,3R,4S,5E)-2-(6-aminopurin-9-yl)-5-(fluoromethylidene)-3,4-dihydroxyoxolan-2-yl]-phenylmethanone
SMILESNc1ncnc2c1ncn2[C@]1(C(=O)c2ccccc2)O/C(=C/F)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H14FN5O4/c18-6-10-12(24)14(26)17(27-10,13(25)9-4-2-1-3-5-9)23-8-22-11-15(19)20-7-21-16(11)23/h1-8,12,14,24,26H,(H2,19,20,21)/b10-6+/t12-,14-,17-/m1/s1
InChIKeyPLWHRZUOIPZXHE-JOGQPTRFSA-N
MW371.33 g/mol
LogP0.51
Rot. Bonds3

About [(2S,3R,4S,5E)-2-(6-aminopurin-9-yl)-5-(fluoromethylidene)-3,4-dihydroxyoxolan-2-yl]-phenylmethanone

[(2S,3R,4S,5E)-2-(6-aminopurin-9-yl)-5-(fluoromethylidene)-3,4-dihydroxyoxolan-2-yl]-phenylmethanone (PubChem CID 67751122) has the molecular formula C17H14FN5O4 and a molecular weight of 371.33 g/mol. Its IUPAC name is [(2S,3R,4S,5E)-2-(6-aminopurin-9-yl)-5-(fluoromethylidene)-3,4-dihydroxyoxolan-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3R,4S,5E)-2-(6-aminopurin-9-yl)-5-(fluoromethylidene)-3,4-dihydroxyoxolan-2-yl]-phenylmethanone
PubChem CID67751122
Molecular FormulaC17H14FN5O4
Molecular Weight371.33 g/mol
Exact Mass371.10
IUPAC Name[(2S,3R,4S,5E)-2-(6-aminopurin-9-yl)-5-(fluoromethylidene)-3,4-dihydroxyoxolan-2-yl]-phenylmethanone
SMILESNc1ncnc2c1ncn2[C@]1(C(=O)c2ccccc2)O/C(=C/F)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H14FN5O4/c18-6-10-12(24)14(26)17(27-10,13(25)9-4-2-1-3-5-9)23-8-22-11-15(19)20-7-21-16(11)23/h1-8,12,14,24,26H,(H2,19,20,21)/b10-6+/t12-,14-,17-/m1/s1
InChIKeyPLWHRZUOIPZXHE-JOGQPTRFSA-N
XLogP0.51
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5E)-2-(6-aminopurin-9-yl)-5-(fluoromethylidene)-3,4-dihydroxyoxolan-2-yl]-phenylmethanone?
The IUPAC name of [(2S,3R,4S,5E)-2-(6-aminopurin-9-yl)-5-(fluoromethylidene)-3,4-dihydroxyoxolan-2-yl]-phenylmethanone (CID 67751122) is [(2S,3R,4S,5E)-2-(6-aminopurin-9-yl)-5-(fluoromethylidene)-3,4-dihydroxyoxolan-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3R,4S,5E)-2-(6-aminopurin-9-yl)-5-(fluoromethylidene)-3,4-dihydroxyoxolan-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,3R,4S,5E)-2-(6-aminopurin-9-yl)-5-(fluoromethylidene)-3,4-dihydroxyoxolan-2-yl]-phenylmethanone is Nc1ncnc2c1ncn2[C@]1(C(=O)c2ccccc2)O/C(=C/F)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5E)-2-(6-aminopurin-9-yl)-5-(fluoromethylidene)-3,4-dihydroxyoxolan-2-yl]-phenylmethanone?
The InChIKey is PLWHRZUOIPZXHE-JOGQPTRFSA-N. The full InChI is InChI=1S/C17H14FN5O4/c18-6-10-12(24)14(26)17(27-10,13(25)9-4-2-1-3-5-9)23-8-22-11-15(19)20-7-21-16(11)23/h1-8,12,14,24,26H,(H2,19,20,21)/b10-6+/t12-,14-,17-/m1/s1.
What are the key properties of [(2S,3R,4S,5E)-2-(6-aminopurin-9-yl)-5-(fluoromethylidene)-3,4-dihydroxyoxolan-2-yl]-phenylmethanone?
[(2S,3R,4S,5E)-2-(6-aminopurin-9-yl)-5-(fluoromethylidene)-3,4-dihydroxyoxolan-2-yl]-phenylmethanone has a molecular weight of 371.33 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5E)-2-(6-aminopurin-9-yl)-5-(fluoromethylidene)-3,4-dihydroxyoxolan-2-yl]-phenylmethanone is sourced from PubChem (CID 67751122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).