N-[9-[(3R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]benzamide

C17H18FN5O3 — CID 135265243

IUPACN-[9-[(3R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1NCN2C1OC(CO)C[C@H]1F)c1ccccc1
InChIInChI=1S/C17H18FN5O3/c18-12-6-11(7-24)26-17(12)23-9-21-13-14(19-8-20-15(13)23)22-16(25)10-4-2-1-3-5-10/h1-5,8,11-12,17,21,24H,6-7,9H2,(H,19,20,22,25)/t11?,12-,17?/m1/s1
InChIKeyLJFBXEMNOWIQIG-VMBJYNEYSA-N
MW359.36 g/mol
LogP1.36
Rot. Bonds4

About N-[9-[(3R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]benzamide

N-[9-[(3R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]benzamide (PubChem CID 135265243) has the molecular formula C17H18FN5O3 and a molecular weight of 359.36 g/mol. Its IUPAC name is N-[9-[(3R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(3R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]benzamide
PubChem CID135265243
Molecular FormulaC17H18FN5O3
Molecular Weight359.36 g/mol
Exact Mass359.14
IUPAC NameN-[9-[(3R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1NCN2C1OC(CO)C[C@H]1F)c1ccccc1
InChIInChI=1S/C17H18FN5O3/c18-12-6-11(7-24)26-17(12)23-9-21-13-14(19-8-20-15(13)23)22-16(25)10-4-2-1-3-5-10/h1-5,8,11-12,17,21,24H,6-7,9H2,(H,19,20,22,25)/t11?,12-,17?/m1/s1
InChIKeyLJFBXEMNOWIQIG-VMBJYNEYSA-N
XLogP1.36
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(3R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]benzamide?
The IUPAC name of N-[9-[(3R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]benzamide (CID 135265243) is N-[9-[(3R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(3R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]benzamide?
The canonical SMILES for N-[9-[(3R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]benzamide is O=C(Nc1ncnc2c1NCN2C1OC(CO)C[C@H]1F)c1ccccc1.
What is the InChIKey of N-[9-[(3R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]benzamide?
The InChIKey is LJFBXEMNOWIQIG-VMBJYNEYSA-N. The full InChI is InChI=1S/C17H18FN5O3/c18-12-6-11(7-24)26-17(12)23-9-21-13-14(19-8-20-15(13)23)22-16(25)10-4-2-1-3-5-10/h1-5,8,11-12,17,21,24H,6-7,9H2,(H,19,20,22,25)/t11?,12-,17?/m1/s1.
What are the key properties of N-[9-[(3R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]benzamide?
N-[9-[(3R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]benzamide has a molecular weight of 359.36 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(3R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydropurin-6-yl]benzamide is sourced from PubChem (CID 135265243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).